Molecule card · MolClass #31127
14728147
14728147: 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
- 14728147Antifungal Pump Inhibitors · compound_name14728147Mitochondrial Fusion · compound_name
- MolClass ID
- 31127
- InChIKey
- NYHILBZIVBKXAY-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C4C(C#N)=C(C)NC=3c2ccccc2S(=O)(=O)C=34
- Standard InChI
- InChI=1S/C20H16N2O3S/c1-12-16(11-21)18(13-7-9-14(25-2)10-8-13)20-19(22-12)15-5-3-4-6-17(15)26(20,23)24/h3-10,18,22H,1-2H3
- Stored Murcko scaffold
- s1c2ccccc2c3NC=CC(c4ccccc4)c13
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.419 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.99
- 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 · 14728147
Mitochondrial Fusion
Dataset #19 · 14728147