Molecule card · MolClass #34588
24831664
24831664: 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
- 24831664Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34588
- InChIKey
- IPLLSMIWRDJTAH-UHFFFAOYSA-N
- Canonical SMILES
- CC4=C(NC(=O)CSc2ncnc1ccccc12)C(=O)N(c3ccccc3)N4(C)
- Standard InChI
- InChI=1S/C21H19N5O2S/c1-14-19(21(28)26(25(14)2)15-8-4-3-5-9-15)24-18(27)12-29-20-16-10-6-7-11-17(16)22-13-23-20/h3-11,13H,12H2,1-2H3,(H,24,27)
- Stored Murcko scaffold
- n1cnc2ccccc2c1SC[CH]NC3=CNN([CH]3)c4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 405.475 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.441
- 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 · 24831664