Molecule card · MolClass #27694
24828068
24828068: 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
- 24828068Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27694
- InChIKey
- JLNIMPBBKZNOJG-UHFFFAOYSA-N
- Canonical SMILES
- CCCCC(=O)NC(Nc1nnn(CCC)n1)=S
- Standard InChI
- InChI=1S/C10H18N6OS/c1-3-5-6-8(17)11-10(18)12-9-13-15-16(14-9)7-4-2/h3-7H2,1-2H3,(H2,11,12,14,17,18)
- Stored Murcko scaffold
- n1n[nH]nc1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 270.356 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.375
- 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 · 24828068