Molecule card · MolClass #35171
17412472
17412472: 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
- 17412472Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35171
- InChIKey
- BFZHTVPRXCNENQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Oc1ccc4c(c1)OC=C(Oc2ccc3ccccc3(c2))C4(=O))c5cncc(c5)Br
- Standard InChI
- InChI=1S/C25H14BrNO5/c26-18-9-17(12-27-13-18)25(29)32-20-7-8-21-22(11-20)30-14-23(24(21)28)31-19-6-5-15-3-1-2-4-16(15)10-19/h1-14H
- Stored Murcko scaffold
- n1cccc(c1)[CH]Oc2ccc3[CH]C(Oc4ccc5ccccc5c4)=COc3c2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 488.287 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.799
- 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 · 17412472