Molecule card · MolClass #26071
24841432
24841432: 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
- 24841432Antifungal Pump Inhibitors · compound_name24841432Mitochondrial Fusion · compound_name
- MolClass ID
- 26071
- InChIKey
- CYHGEJACRPDZDP-IKNWHQMFSA-N
- Canonical SMILES
- COC(=O)C4(C)(OC(=O)C1C(C)(C(=C)CC2(O)(C3(C)(CCC(=O)C(C)(C)C3(=C(O)C(=O)C12(C)))))C4(=O))
- Standard InChI
- InChI=1S/C26H32O9/c1-12-11-26(33)22(4)10-9-13(27)21(2,3)15(22)14(28)17(29)24(26,6)16-18(30)35-25(7,20(32)34-8)19(31)23(12,16)5/h16,28,33H,1,9-11H2,2-8H3/t16-,22+,23+,24-,25-,26+/m1/s1
- Stored Murcko scaffold
- O1[CH]C2C([CH]C1)[CH]CC3C2[CH]C=C4C[CH]CCC43
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 144.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 488.528 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.135
- 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 · 24841432
Mitochondrial Fusion
Dataset #19 · 24841432