Molecule card · MolClass #32546
87345833
87345833: 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
- 87345833Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32546
- InChIKey
- KFXKKLALNUFOPV-INIZCTEOSA-N
- Canonical SMILES
- C#CCN2CCS(=O)(=O)N(Cc1ccc(cc1)Br)C(C(C)C)C2(=O)
- Standard InChI
- InChI=1S/C17H21BrN2O3S/c1-4-9-19-10-11-24(22,23)20(16(13(2)3)17(19)21)12-14-5-7-15(18)8-6-14/h1,5-8,13,16H,9-12H2,2-3H3/t16-/m0/s1
- Stored Murcko scaffold
- [N]1[CH]CN(SCC1)Cc2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 413.331 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.653
- 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 · 87345833