Molecule card · MolClass #13080
1917832
1917832: 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
- MolClass ID
- 13080
- InChIKey
- SRUCTOBEZMNROB-JQIJEIRASA-N
- Canonical SMILES
- CCCCCCc2cc1C(CCCCc1s2)=NO
- Standard InChI
- InChI=1S/C15H23NOS/c1-2-3-4-5-8-12-11-13-14(16-17)9-6-7-10-15(13)18-12/h11,17H,2-10H2,1H3/b16-14+
- Stored Murcko scaffold
- s1ccc2[CH]CCCCc12
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.
- 14730535#51688
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 265.416 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.6
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1917832