Molecule card · MolClass #9338
Flunitrazepam
Flunitrazepam: 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
- Imported compound names
- FlunitrazepamBlood Brain Barrier · compound_name
- MolClass ID
- 9338
- InChIKey
- PPTYJKAXVCCBDU-UHFFFAOYSA-O
- Canonical SMILES
- CN3C(=O)C[N+]=C(c1ccccc1(F))c2cc(ccc23)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3/p+1
- Stored Murcko scaffold
- [N]1[CH]C[NH+]=C(c2ccccc2)c3ccccc13
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
- 2
- 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
- 77.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.292 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.457
- 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.
Blood Brain Barrier
Dataset #7 · Flunitrazepam