Molecule card · MolClass #23515
ZINC30970972
ZINC30970972: 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
- ZINC30970972Metabolite Likeness · compound_name
- MolClass ID
- 23515
- InChIKey
- WARPNPRDBZZUSI-JTQLQIEISA-O
- Canonical SMILES
- CC(C1CC1)[N+](C)CC(=O)N2CCC(CC2)C(N)=O
- Standard InChI
- InChI=1S/C14H25N3O2/c1-10(11-3-4-11)16(2)9-13(18)17-7-5-12(6-8-17)14(15)19/h10-12H,3-9H2,1-2H3,(H2,15,19)/p+1/t10-/m0/s1
- Stored Murcko scaffold
- [CH](N1CCCCC1)C[NH2+]CC2CC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 268.376 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.396
- 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 · ZINC30970972