Molecule card · MolClass #3502
630125-99-4
630125-99-4: 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
- 3502
- InChIKey
- RZDFAPUGWUDWPR-UHFFFAOYSA-N
- Canonical SMILES
- CNc1cc(ncn1)Oc2ccc(N)cc2
- Standard InChI
- InChI=1S/C11H12N4O/c1-13-10-6-11(15-7-14-10)16-9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,14,15)
- Stored Murcko scaffold
- n1cnc(Oc2ccccc2)cc1
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 216.24 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.495
- 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.
Toxicity Benchmark
Dataset #5 · 630125-99-4