Molecule card · MolClass #23661
ZINC00620800
ZINC00620800: 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
- ZINC00620800Metabolite Likeness · compound_name
- MolClass ID
- 23661
- InChIKey
- FTRATJDJHCBQCC-UHFFFAOYSA-N
- Canonical SMILES
- CC1=CC(=O)C=C(C)N1c2ccccc2(N)
- Standard InChI
- InChI=1S/C13H14N2O/c1-9-7-11(16)8-10(2)15(9)13-6-4-3-5-12(13)14/h3-8H,14H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)N2C=C[CH]C=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.
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 214.264 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.958
- 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 · ZINC00620800