Molecule card · MolClass #23684
ZINC23480753
ZINC23480753: 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
- ZINC23480753Metabolite Likeness · compound_name
- MolClass ID
- 23684
- InChIKey
- ZFOPAWSOWXOQDU-IGOKSWBJSA-O
- Canonical SMILES
- O=C2C1C=CC[N+]3C(CN1)C23
- Standard InChI
- InChI=1S/C8H10N2O/c11-8-5-2-1-3-10-6(4-9-5)7(8)10/h1-2,5-7,9H,3-4H2/p+1/t5-,6-,7-,10?/m0/s1
- Stored Murcko scaffold
- C1=CC2[CH]C3C(CN2)[NH+]3C1
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 151.186 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.759
- 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 · ZINC23480753