Molecule card · MolClass #23848
ZINC12308277
ZINC12308277: 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
- ZINC12308277Metabolite Likeness · compound_name
- MolClass ID
- 23848
- InChIKey
- BBKFCXFINCZESS-IBGZPJMESA-N
- Canonical SMILES
- C=CCC3(CC=C)(CCCN3(C(=O)C2CCC(=O)N(CCc1ccccn1)C2))
- Standard InChI
- InChI=1S/C23H31N3O2/c1-3-12-23(13-4-2)14-7-16-26(23)22(28)19-9-10-21(27)25(18-19)17-11-20-8-5-6-15-24-20/h3-6,8,15,19H,1-2,7,9-14,16-18H2/t19-/m0/s1
- Stored Murcko scaffold
- n1ccccc1CCN2[CH]CCC([CH]N3CCCC3)C2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.512 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.382
- 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 · ZINC12308277