Molecule card · MolClass #7848

80657-17-6

80657-17-6: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 7848
InChIKey: MEHHPFQKXOUFFV-OWSLCNJRSA-N
Canonical SMILES: CC23(C=CC1=C4CCC(=O)C=C4(CCC1C3(CCC2(O))))
Standard InChI: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3/t15-,16+,17+,18+/m1/s1
Stored Murcko scaffold: C=1[CH]CCC=2C1CCC3C2C=CC4CCCC43

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.

10161-33-8#4107
CC12C=CC3C(CCC4=CC(=O)CCC4=3)C1CCC2(O)CC=C#156168

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 37.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 270.367 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.025; 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.

Ames Categorization
Dataset #6 · 80657-17-6