Molecule card · MolClass #32388
22404705
22404705: 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
- 22404705Antifungal Pump Inhibitors · compound_name22404705Mitochondrial Fusion · compound_name
- MolClass ID
- 32388
- InChIKey
- VAFXEDSHHMPNAU-GHRIWEEISA-N
- Canonical SMILES
- COc1ccc(cc1)C=2C(CC=2SC)=NC(C)(C)C
- Standard InChI
- InChI=1S/C16H21NOS/c1-16(2,3)17-13-10-14(19-5)15(13)11-6-8-12(18-4)9-7-11/h6-9H,10H2,1-5H3/b17-13+
- Stored Murcko scaffold
- c1ccc(cc1)C=2[CH]CC2
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
- 1
- 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
- 46.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.411 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.475
- 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 · 22404705
Mitochondrial Fusion
Dataset #19 · 22404705