Molecule card · MolClass #31108
57259343
57259343: 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
- 57259343Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31108
- InChIKey
- OAPBIYFHUBLCNW-UHFFFAOYSA-N
- Canonical SMILES
- COCC(C)n3c(C)cc(C(=O)CSc2nnnn2(C1CCCC1))c3(C)
- Standard InChI
- InChI=1S/C18H27N5O2S/c1-12-9-16(14(3)22(12)13(2)10-25-4)17(24)11-26-18-19-20-21-23(18)15-7-5-6-8-15/h9,13,15H,5-8,10-11H2,1-4H3
- Stored Murcko scaffold
- n1nc(SC[CH]c2cc[nH]c2)n(n1)C3CCCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.506 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.078
- 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 · 57259343