Molecule card · MolClass #13699
1252769
1252769: 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
- 13699
- InChIKey
- FSQCVXMJWTZEAR-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc1ccc(cc1)c2cc(ncn2)c3ccc(cc3)NC(C)=O
- Standard InChI
- InChI=1S/C20H18N4O2/c1-13(25)23-17-7-3-15(4-8-17)19-11-20(22-12-21-19)16-5-9-18(10-6-16)24-14(2)26/h3-12H,1-2H3,(H,23,25)(H,24,26)
- Stored Murcko scaffold
- n1cnc(cc1-c2ccccc2)-c3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.295
- 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 · 1252769