Molecule card · MolClass #12436
1668612
1668612: 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
- 12436
- InChIKey
- LFWGZXMTCUOPFI-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)c2ccc3NC(c1ccccc1)C(Nc3(c2))c4ccccc4
- Standard InChI
- InChI=1S/C21H14N2O2/c24-21(25)16-11-12-17-18(13-16)23-20(15-9-5-2-6-10-15)19(22-17)14-7-3-1-4-8-14/h1-13H,(H,24,25)
- Stored Murcko scaffold
- n1c2ccccc2nc(-c3ccccc3)c1-c4ccccc4
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.
- 1451537#13406
- 1378927#13437
- 1354763#13442
- 24789492#49654
- COc1ccc(cc1)c1nc2ccc(cc2nc1c1ccc(OC)cc1)C(O)=O#151648
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.349 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.635
- 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 · 1668612