Molecule card · MolClass #27068
17406823
17406823: 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
- 17406823Antifungal Pump Inhibitors · compound_name17406823Mitochondrial Fusion · compound_name
- MolClass ID
- 27068
- InChIKey
- GIYZNZJPDWQHGJ-UHFFFAOYSA-N
- Canonical SMILES
- CCC=1C(=O)N=C3N(C=1(O))c2ccccc2S3
- Standard InChI
- InChI=1S/C12H10N2O2S/c1-2-7-10(15)13-12-14(11(7)16)8-5-3-4-6-9(8)17-12/h3-6,16H,2H2,1H3
- Stored Murcko scaffold
- N=1[CH]C=CN2C1Sc3ccccc32
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.
- 14727814#39302
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 246.287 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.119
- 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 · 17406823
Mitochondrial Fusion
Dataset #19 · 17406823