Molecule card · MolClass #34405
49648477
49648477: 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
- 49648477Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34405
- InChIKey
- WYKOTZJZXOHDBH-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CCNC(=O)c2onc(CSc1ccccn1)c2(C(=O)NCCC(C)C)
- Standard InChI
- InChI=1S/C21H30N4O3S/c1-14(2)8-11-23-20(26)18-16(13-29-17-7-5-6-10-22-17)25-28-19(18)21(27)24-12-9-15(3)4/h5-7,10,14-15H,8-9,11-13H2,1-4H3,(H,23,26)(H,24,27)
- Stored Murcko scaffold
- n1occc1CSc2ncccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 13
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 418.555 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.18
- 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 · 49648477