Molecule card · MolClass #27030
845451
845451: 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
- 845451Antifungal Pump Inhibitors · compound_name845451Mitochondrial Fusion · compound_name
- MolClass ID
- 27030
- InChIKey
- ZGVXJJALYIPQSE-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nnc2n3(N=CC=C(c1ccccc1)S2)
- Standard InChI
- InChI=1S/C12H10N4S/c1-9-14-15-12-16(9)13-8-7-11(17-12)10-5-3-2-4-6-10/h2-8H,1H3
- Stored Murcko scaffold
- n1nc2SC(=CC=Nn2c1)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
- 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
- 68.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 242.301 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.548
- 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 · 845451
Mitochondrial Fusion
Dataset #19 · 845451