Molecule card · MolClass #5137
146177-63-1
146177-63-1: 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
- 5137
- InChIKey
- WOUSUJOADIBWHF-UHFFFAOYSA-N
- Canonical SMILES
- Cn5c(N)nc3c5(ccc2nc(c1ccccc1)c(nc23)c4ccccc4)
- Standard InChI
- InChI=1S/C22H17N5/c1-27-17-13-12-16-20(21(17)26-22(27)23)25-19(15-10-6-3-7-11-15)18(24-16)14-8-4-2-5-9-14/h2-13H,1H3,(H2,23,26)
- Stored Murcko scaffold
- n1c[nH]c2ccc3nc(-c4ccccc4)c(nc3c12)-c5ccccc5
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.294
- 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 · 146177-63-1