Molecule card · MolClass #31158
24797243
24797243: 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
- 24797243Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31158
- InChIKey
- TVDQJMRPOKKECM-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)c3ccccc3(C(=O)Nc1ccc(c2cccnc12)Br)
- Standard InChI
- InChI=1S/C17H11BrN2O3/c18-13-7-8-14(15-12(13)6-3-9-19-15)20-16(21)10-4-1-2-5-11(10)17(22)23/h1-9H,(H,20,21)(H,22,23)
- Stored Murcko scaffold
- n1cccc2cccc(N[CH]c3ccccc3)c12
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.185 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.509
- 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 · 24797243