Molecule card · MolClass #155158

CCC(C)N1CCC2(CC1)Nc1c3NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC4(C)Oc5c(C)c(O)c(c3=O)c(c1=N2)c5C4=O

CCC(C)N1CCC2(CC1)Nc1c3NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C…: 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: 155158
InChIKey: KTYFUEQGJABZDI-UHFFFAOYSA-N
Canonical SMILES: O=C(OC1C(C)C(OC)C=COC2(OC=3C(C2=O)=C4C5=NC6(NC5=C(NC(=O)C(=CC=CC(C)C(O)C(C)C(O)C1C)C)C(=O)C4=C(O)C3C)CCN(CC6)C(C)CC)C)C
Standard InChI: InChI=1S/C46H62N4O11/c1-12-24(4)50-19-17-46(18-20-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-21-16-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)22(2)14-13-15-23(3)44(57)47-36(40(32)55)35(34)49-46/h13-16,21-22,24-27,30,37-38,41,49,52-54H,12,17-20H2,1-11H3,(H,47,57)
Stored Murcko scaffold: N1=c2c(NC13CCNCC3)c4cc5ccc6OC(OC=CCCCCCCCCC=CC=C[CH]N4)[CH]c6c52

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.

Rifabutin#2023
103535182#25470

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 5; CDK 2.12 · 2026-11-01
Rotatable bonds: 5; CDK 2.12 · 2026-11-01
Topological polar surface area: 205.55 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 847.006 g/mol; CDK 2.12 · 2026-11-01
XLogP: 4.751; 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.

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

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

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 92.4%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-11-01

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 50.5%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-11-01

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 96.5%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-11-01

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 83.2%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-11-01

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 58.6%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-11-01

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 58.9%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 57.9%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-11-01

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

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

Recorded 2026-11-01

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

Ensemble · model #12 · build #23

actin-

Model confidence: 84.9%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-11-01

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 90.0%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-11-01

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

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

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: Undetermined
Scaffold similarity: Not recorded

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: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-11-01

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 61.8%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-11-01

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 70.0%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-11-01

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 79.3%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-11-01

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 2026-11-01

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 91.1%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-11-01

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 2026-11-01

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 75.0%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.