Molecule card · MolClass #26983
17504227
17504227: 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
- 17504227Antifungal Pump Inhibitors · compound_name17504227Mitochondrial Fusion · compound_name
- MolClass ID
- 26983
- InChIKey
- GGUKORRAAAWTGU-VLGSPTGOSA-N
- Canonical SMILES
- CC4(C)(CC(C)(c1ccccc1)c3cccc2C(C(=O)N4(c23))=C5C(=O)NC(=S)S5)
- Standard InChI
- InChI=1S/C23H20N2O2S2/c1-22(2)12-23(3,13-8-5-4-6-9-13)15-11-7-10-14-16(20(27)25(22)17(14)15)18-19(26)24-21(28)29-18/h4-11H,12H2,1-3H3,(H,24,26,28)/b18-16-
- Stored Murcko scaffold
- S1[CH]N[CH]C1=C2[CH]N3c4c2cccc4C(c5ccccc5)CC3
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 420.55 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.223
- 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 · 17504227
Mitochondrial Fusion
Dataset #19 · 17504227