Molecule card · MolClass #151976

CC(C)C1NC(=O)C(NC(=O)c2ccc(C)c3Oc4c(C)c(=O)c(N)c(C(=O)NC5C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C6CCCC6C(=O)C(NC5=O)C(C)C)c4=Nc32)C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C2CCCC2C1=O

CC(C)C1NC(=O)C(NC(=O)c2ccc(C)c3Oc4c(C)c(=O)c(N)c(C(=O)NC5C(C)OC(=O)C(C(C)C)N(…: 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: 151976
InChIKey: HWIXWKQREITWRB-UHFFFAOYSA-N
Canonical SMILES: O=C(NC1C(=O)NC(C(=O)C2CCCC2C(=O)N(C)CC(=O)N(C)C(C(=O)OC1C)C(C)C)C(C)C)C3=CC=C(C=4OC=5C(=NC43)C(C(=O)NC6C(=O)NC(C(=O)C7CCCC7C(=O)N(C)CC(=O)N(C)C(C(=O)OC6C)C(C)C)C(C)C)=C(N)C(=O)C5C)C
Standard InChI: InChI=1S/C64H88N10O16/c1-27(2)44-53(78)35-19-17-21-37(35)61(84)71(13)25-40(75)73(15)50(29(5)6)63(86)88-33(11)46(59(82)67-44)69-57(80)39-24-23-31(9)55-48(39)66-49-42(43(65)52(77)32(10)56(49)90-55)58(81)70-47-34(12)89-64(87)51(30(7)8)74(16)41(76)26-72(14)62(85)38-22-18-20-36(38)54(79)45(28(3)4)68-60(47)83/h23-24,27-30,33-38,44-47,50-51H,17-22,25-26,65H2,1-16H3,(H,67,82)(H,68,83)(H,69,80)(H,70,81)
Stored Murcko scaffold: [N]1[CH]C[N][CH]C2CCCC2[CH]CN[CH]C(N[CH]c3cccc4Oc5cccc([CH]NC6[CH]NC[CH]C7CCCC7[CH][N]C[CH][N]C[CH]OC6)c5=Nc43)CO[CH]C1

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 25; CDK 2.12 · 2026-10-30
Hydrogen bond donors: 5; CDK 2.12 · 2026-10-30
Rotatable bonds: 10; CDK 2.12 · 2026-10-30
Topological polar surface area: 349.06 Å²; CDK 2.12 · 2026-10-30
Molecular weight: 1253.443 g/mol; CDK 2.12 · 2026-10-30
XLogP: 3.767; CDK 2.12 · 2026-10-30

Saved model predictions

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

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 99.5%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 88.8%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-30

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 84.1%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-30

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 93.3%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-30

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 74.6%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-30

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 59.4%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-30

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-30

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 74.6%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-30

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-30

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

Ensemble · model #12 · build #23

actin+

Model confidence: 52.6%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-30

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 87.5%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-30

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-30

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 93.3%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-30

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inactive

Model confidence: 100.0%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-30

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 78.8%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-30

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 78.0%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-30

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 78.4%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-30

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 100.0%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-30

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 89.9%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-30

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: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-30

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 84.1%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.