Molecule card · MolClass #28722
4245475
4245475: 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
- 4245475Antifungal Pump Inhibitors · compound_name4245475Mitochondrial Fusion · compound_name
- MolClass ID
- 28722
- InChIKey
- FWVMGWSZOGISOQ-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc1cc3c(cc1(C#N))sc4nnc(c2ccncc2)n34
- Standard InChI
- InChI=1S/C15H6N6S/c16-7-10-5-12-13(6-11(10)8-17)22-15-20-19-14(21(12)15)9-1-3-18-4-2-9/h1-6H
- Stored Murcko scaffold
- n1nc(-c2ccncc2)n3c1sc4ccccc43
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
- 5
- 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
- 118.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.315 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.249
- 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 · 4245475
Mitochondrial Fusion
Dataset #19 · 4245475