Molecule card · MolClass #27565
4262365
4262365: 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
- 4262365Antifungal Pump Inhibitors · compound_name4262365Mitochondrial Fusion · compound_name
- MolClass ID
- 27565
- InChIKey
- GIEMOICNGNRDKF-UHFFFAOYSA-N
- Canonical SMILES
- c1ccn3c(c1)cnc3(c2cccs2)
- Standard InChI
- InChI=1S/C11H8N2S/c1-2-6-13-9(4-1)8-12-11(13)10-5-3-7-14-10/h1-8H
- Stored Murcko scaffold
- n1cc2ccccn2c1-c3sccc3
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
- 1
- 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
- 45.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 200.261 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.7
- 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 · 4262365
Mitochondrial Fusion
Dataset #19 · 4262365