Molecule card · MolClass #25317
103301299
103301299: 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
- 103301299Liver Toxcicity · compound_name
- MolClass ID
- 25317
- InChIKey
- INWLQCZOYSRPNW-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cccc(C)c2(NC(=O)C1CCCCN1(C))
- Standard InChI
- InChI=1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]C2NCCCC2
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.
- Bupivacaine hydrochloride#1751
- 1567575#18077
- 863120#35466
- Cl.CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C#155428
- Cc1cccc(C)c1NC(=O)C1CCCCN1C.Cl#155967
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 246.349 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.22
- 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.
Liver Toxcicity
Dataset #17 · 103301299