Molecule card · MolClass #155078

CCC(C)C1NC2C=Cc3c(cc(nc3C2O)C(=O)OC(C)C2NC(=O)c3csc(n3)C(NC(=O)C3CSC(=N3)C(NC(=O)C(NC(=O)c3csc(n3)C3(CCC(=NC3c3csc2n3)c2scc(n2)C(=O)NC(=C)C(=O)NC(=C)C(N)=O)NC(=O)C(C)NC(=O)C(=C)NC(=O)C(C)NC1=O)C(C)O)=CC)C(C)(O)C(C)O)C(C)O

CCC(C)C1NC2C=Cc3c(cc(nc3C2O)C(=O)OC(C)C2NC(=O)c3csc(n3)C(NC(=O)C3CSC(=N3)C(NC…: molecular structure, identifiers, source datasets and 21 saved model results in MolClass.

0 source records · 21 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 155078
InChIKey: NSFFHOGKXHRQEW-UHFFFAOYSA-N
Canonical SMILES: O=C1OC(C)C2NC(=O)C=3N=C(SC3)C(NC(=O)C4N=C(SC4)C(=CC)NC(=O)C(NC(=O)C=5N=C(SC5)C6(NC(=O)C(NC(=O)C(=C)NC(=O)C(NC(=O)C(NC7C=CC=8C(=NC1=CC8C(O)C)C7O)C(C)CC)C)C)CCC(=NC6C=9N=C2SC9)C%10=NC(=CS%10)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C(O)C)C(O)(C)C(O)C
Standard InChI: InChI=1S/C72H85N19O18S5/c1-14-26(3)47-63(105)78-30(7)57(99)75-28(5)56(98)76-31(8)58(100)91-72-19-18-40(66-85-43(22-111-66)59(101)77-29(6)55(97)74-27(4)54(73)96)81-52(72)42-21-112-67(83-42)49(34(11)109-69(107)41-20-37(32(9)92)36-16-17-39(79-47)51(95)50(36)80-41)89-60(102)44-24-113-68(86-44)53(71(13,108)35(12)94)90-62(104)45-23-110-65(84-45)38(15-2)82-64(106)48(33(10)93)88-61(103)46-25-114-70(72)87-46/h15-17,20-22,24-26,30-35,39,45,47-49,51-53,79,92-95,108H,4-6,14,18-19,23H2,1-3,7-13H3,(H2,73,96)(H,74,97)(H,75,99)(H,76,98)(H,77,101)(H,78,105)(H,82,106)(H,88,103)(H,89,102)(H,90,104)(H,91,100)
Stored Murcko scaffold: n1ccsc1C2=NC3c4nc(sc4)C5N[CH]c6nc(sc6)CN[CH]C7N=C(SC7)[CH]N[CH]CN[CH]c8nc(sc8)C3(N[CH]CN[CH][CH]N[CH]CN[CH]CNC9C=Cc%10ccc(nc%10C9)[CH]OC5)CC2

Registry normalization: IMPORTED_CDK_2_12. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

56463236#34184

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 37; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 17; CDK 2.12 · 2026-11-01
Rotatable bonds: 14; CDK 2.12 · 2026-11-01
Topological polar surface area: 701 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 1664.895 g/mol; CDK 2.12 · 2026-11-01
XLogP: 1.292; CDK 2.12 · 2026-11-01

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 98.7%
Applicability domain: Outside domain
Scaffold similarity: 33.1%

Recorded 2026-11-02

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 95.8%
Applicability domain: Outside domain
Scaffold similarity: 48.2%

Recorded 2026-11-02

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 64.6%
Applicability domain: Outside domain
Scaffold similarity: 31.6%

Recorded 2026-11-02

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 67.2%
Applicability domain: Outside domain
Scaffold similarity: 30.3%

Recorded 2026-11-02

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 76.3%
Applicability domain: Outside domain
Scaffold similarity: 29.7%

Recorded 2026-11-02

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 32.2%

Recorded 2026-11-02

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 27.7%

Recorded 2026-11-02

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 71.0%
Applicability domain: Outside domain
Scaffold similarity: 25.9%

Recorded 2026-11-02

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 64.0%
Applicability domain: Outside domain
Scaffold similarity: 30.0%

Recorded 2026-11-02

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 63.2%
Applicability domain: Outside domain
Scaffold similarity: 36.5%

Recorded 2026-11-02

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 27.9%

Recorded 2026-11-02

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app+

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 21.3%

Recorded 2026-11-02

Chemical genetics reveals a complex functional ground state of neural stem cells

Ensemble · model #1 · build #16

Mutual

Model confidence: 83.4%
Applicability domain: Outside domain
Scaffold similarity: 30.9%

Recorded 2026-11-02

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 26.1%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 90.0%
Applicability domain: Outside domain
Scaffold similarity: 26.1%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 69.6%
Applicability domain: Outside domain
Scaffold similarity: 32.4%

Recorded 2026-11-01

ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts

Ensemble · model #12 · build #23

actin-

Model confidence: 98.8%
Applicability domain: Outside domain
Scaffold similarity: 27.9%

Recorded 2026-11-01

BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations

J48 · model #11 · build #157

betacelltrans+

Model confidence: 71.4%
Applicability domain: Outside domain
Scaffold similarity: 39.0%

Recorded 2026-11-01

HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 30.8%

Recorded 2026-11-01

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inactive

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 31.9%

Recorded 2026-11-01

Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole

Ensemble · model #3 · build #17

No Synergy

Model confidence: 92.6%
Applicability domain: Outside domain
Scaffold similarity: 28.9%

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.