Molecule card · MolClass #13206
1918595
1918595: 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
- 13206
- InChIKey
- UCRJMBGBBNRCKY-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(C)c(NC(=O)C1CCCN1(CCO))c(C)c2
- Standard InChI
- InChI=1S/C16H24N2O2/c1-11-9-12(2)15(13(3)10-11)17-16(20)14-5-4-6-18(14)7-8-19/h9-10,14,19H,4-8H2,1-3H3,(H,17,20)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]C2NCCC2
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.
- 24816684#47456
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.789
- 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 · 1918595