Molecule card · MolClass #23598
ZINC23312843
ZINC23312843: 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
- ZINC23312843Metabolite Likeness · compound_name
- MolClass ID
- 23598
- InChIKey
- RICMSVBEMXMAOF-FNCVBFRFSA-O
- Canonical SMILES
- C=CC1=C(C)C3[N+]C3(C2NC12)
- Standard InChI
- InChI=1S/C9H12N2/c1-3-5-4(2)6-8(10-6)9-7(5)11-9/h3,6-11H,1H2,2H3/p+1/t6-,7-,8-,9-/m1/s1
- Stored Murcko scaffold
- C1=CC2[NH2+]C2C3NC13
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 21.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 149.213 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.002
- 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 · ZINC23312843