Molecule card · MolClass #26365
3714141
3714141: 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
- 3714141Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26365
- InChIKey
- KJRDDULSZCFHRF-UHFFFAOYSA-N
- Canonical SMILES
- O=S2(=O)(N=C1CCCCCN1C(N2)c3ccncc3)
- Standard InChI
- InChI=1S/C12H16N4O2S/c17-19(18)14-11-4-2-1-3-9-16(11)12(15-19)10-5-7-13-8-6-10/h5-8,12,15H,1-4,9H2
- Stored Murcko scaffold
- n1ccc(cc1)C2NSN=C3N2CCCCC3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.133
- 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 · 3714141