Molecule card · MolClass #33830
24791593
24791593: 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
- 24791593Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33830
- InChIKey
- WRTZDHZSJUDFQQ-FRKPEAEDSA-N
- Canonical SMILES
- CN3C(=O)NC(=O)c2c3(nc(n2(CC=NNc1ccccc1))Br)
- Standard InChI
- InChI=1S/C14H13BrN6O2/c1-20-11-10(12(22)18-14(20)23)21(13(15)17-11)8-7-16-19-9-5-3-2-4-6-9/h2-7,19H,8H2,1H3,(H,18,22,23)/b16-7+
- Stored Murcko scaffold
- N(=CCn1cnc2[N][CH]N[CH]c21)Nc3ccccc3
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
- 7
- 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
- 91.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.196 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.932
- 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 · 24791593