Molecule card · MolClass #4349
10114-58-6
10114-58-6: 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
- 4349
- InChIKey
- BDFZFGDTHFGWRQ-UHFFFAOYSA-N
- Canonical SMILES
- Nc3ccc(N=Nc1cccc(c1)N=Nc2ccc(N)cc2(N))c(N)c3
- Standard InChI
- InChI=1S/C18H18N8/c19-11-4-6-17(15(21)8-11)25-23-13-2-1-3-14(10-13)24-26-18-7-5-12(20)9-16(18)22/h1-10H,19-22H2
- Stored Murcko scaffold
- N(=Nc1cccc(N=Nc2ccccc2)c1)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.
- 8062-14-4#2860
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 153.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.99
- 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 · 10114-58-6