Molecule card · MolClass #13140
1241597
1241597: 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
- 13140
- InChIKey
- QKKJKLGKPSXKAB-UHFFFAOYSA-N
- Canonical SMILES
- CC3Nc1ccc(cc1c4c(N)c2ccccc2n34)Cl
- Standard InChI
- InChI=1S/C16H12ClN3/c1-9-19-13-7-6-10(17)8-12(13)16-15(18)11-4-2-3-5-14(11)20(9)16/h2-8H,18H2,1H3
- Stored Murcko scaffold
- N1=Cn2c3ccccc3cc2-c4ccccc14
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.
- 1373083#16629
- 24828645#27508
- COc1ccc2N=C(C)n3c4ccccc4c(NC(C)=O)c3c2c1#151242
- CC(=O)Nc1c2ccccc2n2C(C)=Nc3ccc(Cl)cc3c21#151397
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 26.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.74 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.934
- 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 · 1241597