Molecule card · MolClass #33676
24783384
24783384: 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
- 24783384Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33676
- InChIKey
- DUVNGYUBIHHVAE-NDENLUEZSA-N
- Canonical SMILES
- Cn3cccc3(C=NNC(=O)Cc1ccc(c2ccccc12)Br)
- Standard InChI
- InChI=1S/C18H16BrN3O/c1-22-10-4-5-14(22)12-20-21-18(23)11-13-8-9-17(19)16-7-3-2-6-15(13)16/h2-10,12H,11H2,1H3,(H,21,23)/b20-12-
- Stored Murcko scaffold
- N(=Cc1ccc[nH]1)N[CH]Cc2cccc3ccccc32
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.243 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.984
- 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 · 24783384