Molecule card · MolClass #31368
49725881
49725881: 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
- 49725881Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31368
- InChIKey
- FKHCFZUAVXYOJV-UHFFFAOYSA-N
- Canonical SMILES
- CCCn1nnnc1SCC(=O)N2C(C)CCCC2(C)
- Standard InChI
- InChI=1S/C13H23N5OS/c1-4-8-17-13(14-15-16-17)20-9-12(19)18-10(2)6-5-7-11(18)3/h10-11H,4-9H2,1-3H3
- Stored Murcko scaffold
- n1n[nH]c(n1)SC[CH]N2CCCCC2
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.421 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.576
- 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 · 49725881