Molecule card · MolClass #26426
3711267
3711267: 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
- 3711267Antifungal Pump Inhibitors · compound_name3711267Mitochondrial Fusion · compound_name
- MolClass ID
- 26426
- InChIKey
- RHPAAADXYCFTAE-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSC2=NN(c1ccccc1)C(=S)S2)Nn3cnnc3
- Standard InChI
- InChI=1S/C12H10N6OS3/c19-10(15-17-7-13-14-8-17)6-21-11-16-18(12(20)22-11)9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,15,19)
- Stored Murcko scaffold
- n1ncn(c1)N[CH]CSC2=NN([CH]S2)c3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 158.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.446 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.285
- 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 · 3711267
Mitochondrial Fusion
Dataset #19 · 3711267