Molecule card · MolClass #25936
26728280
26728280: 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
- 26728280Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25936
- InChIKey
- FMAKOQDFMDYUPP-UHFFFAOYSA-N
- Canonical SMILES
- C1CNc2nnc(n2(C1))S
- Standard InChI
- InChI=1S/C5H8N4S/c10-5-8-7-4-6-2-1-3-9(4)5/h1-3H2,(H,6,7)(H,8,10)
- Stored Murcko scaffold
- n1nc2NCCCn2c1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 156.21 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.963
- 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 · 26728280