Molecule card · MolClass #26973
7972506
7972506: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 7972506Antifungal Pump Inhibitors · compound_name7972506Mitochondrial Fusion · compound_name
- MolClass ID
- 26973
- InChIKey
- JPHLSADCHGWUJS-UHFFFAOYSA-N
- Canonical SMILES
- C1CCc3c(C1)c2c(ncnc2s3)n4ccnc4
- Standard InChI
- InChI=1S/C13H12N4S/c1-2-4-10-9(3-1)11-12(17-6-5-14-8-17)15-7-16-13(11)18-10/h5-8H,1-4H2
- Stored Murcko scaffold
- n1ccn(c1)-c2ncnc3sc4c(c32)CCCC4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 256.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.736
- 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 · 7972506
Mitochondrial Fusion
Dataset #19 · 7972506