Molecule card · MolClass #12677
1915159
1915159: 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
- MolClass ID
- 12677
- InChIKey
- OHQUVBAUMUZJBP-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C(=O)NNC(=O)C2CCCNC2
- Standard InChI
- InChI=1S/C14H13N3O2/c1-10-4-6-11(7-5-10)13(18)16-17-14(19)12-3-2-8-15-9-12/h2-9H,1H3,(H,16,18)(H,17,19)
- Stored Murcko scaffold
- n1cccc(c1)[CH]NN[CH]c2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 255.272 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.94
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1915159