Molecule card · MolClass #27301
14722888
14722888: 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
- 14722888Antifungal Pump Inhibitors · compound_name14722888Mitochondrial Fusion · compound_name
- MolClass ID
- 27301
- InChIKey
- VYAIMKYQYSEKME-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCc2c(C1)sc3nnnc(O)c23
- Standard InChI
- InChI=1S/C10H11N3OS/c1-5-2-3-6-7(4-5)15-10-8(6)9(14)11-13-12-10/h5H,2-4H2,1H3,(H,11,12,14)
- Stored Murcko scaffold
- n1ncc2c(n1)sc3c2CCCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 221.28 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.409
- 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 · 14722888
Mitochondrial Fusion
Dataset #19 · 14722888