Molecule card · MolClass #29058
3714489
3714489: 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
- 3714489Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29058
- InChIKey
- VLGRFLAWUVYSDJ-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCN(C(=O)NC(=O)Nn1cnnc1)S(C)(=O)=O
- Standard InChI
- InChI=1S/C10H18N6O4S/c1-3-4-5-6-16(21(2,19)20)10(18)13-9(17)14-15-7-11-12-8-15/h7-8H,3-6H2,1-2H3,(H2,13,14,17,18)
- Stored Murcko scaffold
- n1nc[nH]c1
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 134.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.354 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.102
- 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 · 3714489