Molecule card · MolClass #27048
22404661
22404661: 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
- 22404661Antifungal Pump Inhibitors · compound_name22404661Mitochondrial Fusion · compound_name
- MolClass ID
- 27048
- InChIKey
- OCVQFXVJGQPACM-UHFFFAOYSA-N
- Canonical SMILES
- Cc5c(C)sc6cc3c2cccc1cccc(c12)c3c(C(=O)c4ccccc4)[n+]56
- Standard InChI
- InChI=1S/C26H18NOS/c1-15-16(2)29-22-14-21-19-12-6-10-17-11-7-13-20(23(17)19)24(21)25(27(15)22)26(28)18-8-4-3-5-9-18/h3-14H,1-2H3/q+1
- Stored Murcko scaffold
- s1cc[n+]2c1cc3-c4cccc5cccc(c54)-c3c2[CH]c6ccccc6
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.494 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.848
- 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 · 22404661
Mitochondrial Fusion
Dataset #19 · 22404661