Molecule card · MolClass #29854
24779344
24779344: 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
- 24779344Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29854
- InChIKey
- AASBVFFQGULZET-UHFFFAOYSA-N
- Canonical SMILES
- O=C1c3ccccc3(NC2=NCC(CBr)N12)
- Standard InChI
- InChI=1S/C11H10BrN3O/c12-5-7-6-13-11-14-9-4-2-1-3-8(9)10(16)15(7)11/h1-4,7H,5-6H2,(H,13,14)
- Stored Murcko scaffold
- N1=C2Nc3ccccc3[CH]N2CC1
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.
- 14736343#41978
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.121 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.402
- 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 · 24779344