Molecule card · MolClass #27420
22404487
22404487: 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
- 22404487Antifungal Pump Inhibitors · compound_name22404487Mitochondrial Fusion · compound_name
- MolClass ID
- 27420
- InChIKey
- VCJAKRLOCKLAFW-BOPFTXTBSA-N
- Canonical SMILES
- CCC(=NNc1ccccc1(C))c2cnnc(n2)SC
- Standard InChI
- InChI=1S/C14H17N5S/c1-4-11(13-9-15-19-14(16-13)20-3)17-18-12-8-6-5-7-10(12)2/h5-9,18H,4H2,1-3H3/b17-11-
- Stored Murcko scaffold
- n1ncc(nc1)C=NNc2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.385 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.798
- 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 · 22404487
Mitochondrial Fusion
Dataset #19 · 22404487