Molecule card · MolClass #6235
13171-00-1
13171-00-1: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 6235
- InChIKey
- IKTHMQYJOWTSJO-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)c2cc(cc1c2(CCC1(C)(C)))C(C)(C)C
- Standard InChI
- InChI=1S/C17H24O/c1-11(18)14-9-12(16(2,3)4)10-15-13(14)7-8-17(15,5)6/h9-10H,7-8H2,1-6H3
- Stored Murcko scaffold
- c1ccc2c(c1)CCC2
Registry normalization: MIGRATED_RAW. 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.
- LOPAC 00339#82
- LOPAC 00124#648
- LOPAC 00323#1123
- NOCAS_M426#3981
- 68140-48-7#4891
- 116-66-5#7570
- 24821314#26333
- 26727760#29279
- 56463266#29485
- 17413900#33885
- Cl.CC(C)NC(C)C(O)COc1ccc(C)c2CCCc21#153634
- CCCN(CCC)C1Cc2cc(OC)c(OC)cc2C1.OC(=O)C=CC(O)=O#153751
- Cc1ccc(OCC(=O)NN)c2CCCc12#154750
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 17.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 244.372 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.525
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Toxicity Benchmark
Dataset #5 · 13171-00-1
Ames Categorization
Dataset #6 · 13171-00-1