Molecule card · MolClass #26132
24841436
24841436: 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
- 24841436Antifungal Pump Inhibitors · compound_name24841436Mitochondrial Fusion · compound_name
- MolClass ID
- 26132
- InChIKey
- SLYDIPAXCVVRNY-BBJHAQHQSA-N
- Canonical SMILES
- CCC=CC(O)C(O)C=3OC2(C(=O)NC(OC)(C(=O)c1ccccc1)C2(O))(C(=O)C=3(C))
- Standard InChI
- InChI=1S/C22H25NO8/c1-4-5-11-14(24)15(25)16-12(2)17(26)21(31-16)19(28)22(30-3,23-20(21)29)18(27)13-9-7-6-8-10-13/h5-11,14-15,19,24-25,28H,4H2,1-3H3,(H,23,29)/b11-5-/t14-,15-,19?,21+,22+/m0/s1
- Stored Murcko scaffold
- O1C=C[CH]C12[CH]NC([CH]c3ccccc3)C2
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 142.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 431.437 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.602
- 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 · 24841436
Mitochondrial Fusion
Dataset #19 · 24841436