Molecule card · MolClass #7048
99601-31-7
99601-31-7: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 7048
- InChIKey
- NCWXZQBGRQZHAT-UHFFFAOYSA-N
- Canonical SMILES
- CCn3c(N)nc2c3(ccc1ncc(C)nc12)
- Standard InChI
- InChI=1S/C12H13N5/c1-3-17-9-5-4-8-10(11(9)16-12(17)13)15-7(2)6-14-8/h4-6H,3H2,1-2H3,(H2,13,16)
- Stored Murcko scaffold
- n1ccnc2c1ccc3[nH]cnc23
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.
- 78411-56-0#3125
- 92116-66-0#3129
- 97389-17-8#4096
- 77500-04-0#4312
- 95896-78-9#4331
- 115609-71-7#4472
- 146177-58-4#4549
- 146177-60-8#4624
- 146177-59-5#4637
- 153954-29-1#4664
- 115044-41-2#4676
- 115781-41-4#5133
- 103139-94-2#5203
- 146177-61-9#5374
- 99601-30-6#5503
- 115781-40-3#5937
- 108354-48-9#6145
- 92180-79-5#6340
- 146177-62-0#6372
- 146177-57-3#6901
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 227.266 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.974
- 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 · 99601-31-7
Ames Categorization
Dataset #6 · 99601-31-7