Molecule card · MolClass #14683
1986285
1986285: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4254910Antifungal Pump Inhibitors · compound_name4254910Mitochondrial Fusion · compound_name
- MolClass ID
- 14683
- InChIKey
- PVRJKRPYWFUCNB-UHFFFAOYSA-N
- Canonical SMILES
- Cc4nnc3n4(nc(c1csc2CCCCc12)s3)
- Standard InChI
- InChI=1S/C12H12N4S2/c1-7-13-14-12-16(7)15-11(18-12)9-6-17-10-5-3-2-4-8(9)10/h6H,2-5H2,1H3
- Stored Murcko scaffold
- n1nc2sc(nn2c1)-c3csc4c3CCCC4
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.845
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1986285
Antifungal Pump Inhibitors
Dataset #18 · 4254910
Mitochondrial Fusion
Dataset #19 · 4254910