Molecule card · MolClass #23681
ZINC13988991
ZINC13988991: 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
- ZINC13988991Metabolite Likeness · compound_name
- MolClass ID
- 23681
- InChIKey
- SVBXCRJIQXFIQA-LEZSPFLNSA-N
- Canonical SMILES
- CC3(C)(CC(O)C4CC1C(O)CC(C)(C)CC1N(c2ccccc2)C4(C3))
- Standard InChI
- InChI=1S/C23H35NO2/c1-22(2)11-18-16(20(25)13-22)10-17-19(12-23(3,4)14-21(17)26)24(18)15-8-6-5-7-9-15/h5-9,16-21,25-26H,10-14H2,1-4H3/t16-,17-,18-,19+,20-,21+/m0/s1
- Stored Murcko scaffold
- c1ccc(cc1)N2C3CCCCC3CC4CCCCC24
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.53 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.649
- 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 · ZINC13988991