Molecule card · MolClass #30264
24839364
24839364: 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
- 24839364Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30264
- InChIKey
- LMNIRPYQQKCQPE-DJKKODMXSA-N
- Canonical SMILES
- COc3cc(C=NN2C(=O)NC1(CCC(C)CC1)C2(=O))cc(c3(O))Br
- Standard InChI
- InChI=1S/C17H20BrN3O4/c1-10-3-5-17(6-4-10)15(23)21(16(24)20-17)19-9-11-7-12(18)14(22)13(8-11)25-2/h7-10,22H,3-6H2,1-2H3,(H,20,24)/b19-9+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N2[CH]NC3([CH]2)CCCCC3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 410.263 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.7
- 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 · 24839364