Molecule card · MolClass #30762
87346050
87346050: 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
- 87346050Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30762
- InChIKey
- ZPVNEMQFSSWVNG-UHFFFAOYSA-N
- Canonical SMILES
- C#CCN2CCS(=O)(=O)N(Cc1ccc(cc1)Br)C(CC(C)C)C2
- Standard InChI
- InChI=1S/C18H25BrN2O2S/c1-4-9-20-10-11-24(22,23)21(18(14-20)12-15(2)3)13-16-5-7-17(19)8-6-16/h1,5-8,15,18H,9-14H2,2-3H3
- Stored Murcko scaffold
- S1N(Cc2ccccc2)CCNCC1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 413.374 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.906
- 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 · 87346050