Molecule card · MolClass #34577
24832843
24832843: 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
- 24832843Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34577
- InChIKey
- XGRGTIFUBBLMIT-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)C(C)NC(=O)CSc2ncnc1c2(c(C)c(C)s1)
- Standard InChI
- InChI=1S/C15H21N3OS2/c1-8(2)10(4)18-12(19)6-20-14-13-9(3)11(5)21-15(13)17-7-16-14/h7-8,10H,6H2,1-5H3,(H,18,19)
- Stored Murcko scaffold
- n1cnc2sccc2c1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 108.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.479 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.901
- 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 · 24832843