Molecule card · MolClass #34432
49641927
49641927: 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
- 49641927Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34432
- InChIKey
- PHMQTEFASBURGQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccnc(n1)SC3CC(=O)N(c2ccc(cc2)Br)C3(=O)
- Standard InChI
- InChI=1S/C15H12BrN3O2S/c1-9-6-7-17-15(18-9)22-12-8-13(20)19(14(12)21)11-4-2-10(16)3-5-11/h2-7,12H,8H2,1H3
- Stored Murcko scaffold
- n1cccnc1SC2[CH]N([CH]C2)c3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.245 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.648
- 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 · 49641927