Molecule card · MolClass #23729
ZINC03871345
ZINC03871345: 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
- ZINC03871345Metabolite Likeness · compound_name
- MolClass ID
- 23729
- InChIKey
- QLJOSZATCBCBDR-KELKAAFXSA-O
- Canonical SMILES
- [N+]CC1OC(Cc2c(O)c(O)ccc12)C45(CC3CC(CC(C3)C4)C5)
- Standard InChI
- InChI=1S/C20H27NO3/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,11-13,17-18,22-23H,3-10,21H2/p+1/t11?,12?,13?,17-,18-,20?/m1/s1
- Stored Murcko scaffold
- O1Cc2ccccc2CC1C34CC5CC(CC(C5)C3)C4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.442 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.507
- 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 · ZINC03871345