Molecule card · MolClass #7210
28911-01-5
28911-01-5: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- TriazolamBlood Brain Barrier · compound_name
- MolClass ID
- 7210
- InChIKey
- JOFWLTCLBGQGBO-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nnc4CN=C(c1ccccc1Cl)c2cc(ccc2n34)Cl
- Standard InChI
- InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3
- Stored Murcko scaffold
- n1nc2n(c1)-c3ccccc3C(=NC2)c4ccccc4
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.
- 29975-16-4#6892
- Alprazolam#9342
- 14727391#25983
- 22415004#46622
- 14727384#48695
- AZM1071#93049
- AZM1087#93065
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.21 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.122
- 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 · 28911-01-5
Ames Categorization
Dataset #6 · 28911-01-5
Blood Brain Barrier
Dataset #7 · Triazolam