Molecule card · MolClass #4951
67199-66-0
67199-66-0: 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
- 4951
- InChIKey
- SRIOCKJKFXAKHK-UHFFFAOYSA-N
- Canonical SMILES
- Nc1ccc2N=C3c4ccccc4(C(=O)N3(Cc2(c1)))
- Standard InChI
- InChI=1S/C15H11N3O/c16-10-5-6-13-9(7-10)8-18-14(17-13)11-3-1-2-4-12(11)15(18)19/h1-7H,8,16H2
- Stored Murcko scaffold
- N=1c2ccccc2Cn3cc4ccccc4c13
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.
- 173428-76-7#2766
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 58.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 249.268 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.663
- 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 · 67199-66-0