Molecule card · MolClass #33174
24824043
24824043: 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
- 24824043Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33174
- InChIKey
- KRJKJUWAZOWXNV-UHFFFAOYSA-N
- Canonical SMILES
- O=C2Nc1ccc(cc1C(=NC2(O))c3ccccc3Cl)Br
- Standard InChI
- InChI=1S/C15H10BrClN2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)
- Stored Murcko scaffold
- N1=C(c2ccccc2)c3ccccc3N[CH]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.
- NOCAS_M475#3138
- 1088-11-5#5032
- 146-22-5#7667
- Oxazepam#9102
- ZINC04006279#23509
- 860142#41317
- 14742332#45487
- Lorazepam#81461
- [O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3Cl)c2c1#156568
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.609 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.071
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 24824043