Molecule card · MolClass #35214
17386451
17386451: 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
- 17386451Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35214
- InChIKey
- SKLSKLWRBDOLFN-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c1ccc(cc1)c3nc(NC(NC(=O)c2cccs2)=S)sc3(C)
- Standard InChI
- InChI=1S/C19H19N3OS3/c1-11(2)13-6-8-14(9-7-13)16-12(3)26-19(20-16)22-18(24)21-17(23)15-5-4-10-25-15/h4-11H,1-3H3,(H2,20,21,22,23,24)
- Stored Murcko scaffold
- n1c(scc1-c2ccccc2)N[CH]N[CH]c3sccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 142.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 401.573 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.599
- 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 · 17386451