Molecule card · MolClass #30148
850551
850551: 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
- 850551Antifungal Pump Inhibitors · compound_name850551Mitochondrial Fusion · compound_name
- MolClass ID
- 30148
- InChIKey
- VIHOAVRHFMBDRL-UHFFFAOYSA-N
- Canonical SMILES
- CN(C(=O)c1cccc(C#N)c1)c3nnc(C2CCCO2)s3
- Standard InChI
- InChI=1S/C15H14N4O2S/c1-19(14(20)11-5-2-4-10(8-11)9-16)15-18-17-13(22-15)12-6-3-7-21-12/h2,4-5,8,12H,3,6-7H2,1H3
- Stored Murcko scaffold
- n1nc(sc1[N][CH]c2ccccc2)C3OCCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.364 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.459
- 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 · 850551
Mitochondrial Fusion
Dataset #19 · 850551