Molecule card · MolClass #23922
ZINC21985114
ZINC21985114: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- ZINC21985114Metabolite Likeness · compound_name
- MolClass ID
- 23922
- InChIKey
- DHQQLMMXRMNZRZ-KEBAROOYSA-N
- Canonical SMILES
- CC(=O)C35(OC5(CC2C4CCC1=CC(=O)CCC1(C)C4(C(=O)CC23(C))))
- Standard InChI
- InChI=1S/C21H26O4/c1-11(22)21-17(25-21)9-15-14-5-4-12-8-13(23)6-7-19(12,2)18(14)16(24)10-20(15,21)3/h8,14-15,17-18H,4-7,9-10H2,1-3H3/t14-,15+,17+,18-,19-,20-,21+/m0/s1
- Stored Murcko scaffold
- O1C2CC3C(C[CH]C4C5C(=C[CH]CC5)CCC43)C12
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.43 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.736
- 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.
Metabolite Likeness
Dataset #15 · ZINC21985114