Molecule card · MolClass #4921
21802-46-0
21802-46-0: 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
- 4921
- InChIKey
- KZVVLISYICITEA-UHFFFAOYSA-N
- Canonical SMILES
- Nc5ncnc1c5(ncn1C(c2ccccc2)(c3ccccc3)c4ccccc4)
- Standard InChI
- InChI=1S/C24H19N5/c25-22-21-23(27-16-26-22)29(17-28-21)24(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H,(H2,25,26,27)
- Stored Murcko scaffold
- n1cnc2c(ncn2C(c3ccccc3)(c4ccccc4)c5ccccc5)c1
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.
No other molecules currently have this stored scaffold.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.442 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.219
- 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 · 21802-46-0