Molecule card · MolClass #31450
24837186
24837186: 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
- 24837186Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31450
- InChIKey
- BVFFIXUJLDPCNT-UHFFFAOYSA-N
- Canonical SMILES
- CC=1C(=O)c3cc(ccc3(OC=1c2cc[n+]([O-])cc2))Br
- Standard InChI
- InChI=1S/C15H10BrNO3/c1-9-14(18)12-8-11(16)2-3-13(12)20-15(9)10-4-6-17(19)7-5-10/h2-8H,1H3
- Stored Murcko scaffold
- O1c2ccccc2[CH]C=C1c3cc[nH+]cc3
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
- 1
- 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
- 53.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.149 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.924
- 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 · 24837186