Molecule card · MolClass #25777
17505749
17505749: 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
- 17505749Antifungal Pump Inhibitors · compound_name17505749Mitochondrial Fusion · compound_name
- MolClass ID
- 25777
- InChIKey
- AEGWYWSJGKOLGB-LNVBUOCNSA-N
- Canonical SMILES
- CC(C)C=4OC(=O)C=C1C=4(C(O)C2OC(=O)C3(C)(CC(O)C(O)C1(C)C23))
- Standard InChI
- InChI=1S/C19H24O7/c1-7(2)13-11-8(5-10(21)25-13)19(4)15-14(12(11)22)26-17(24)18(15,3)6-9(20)16(19)23/h5,7,9,12,14-16,20,22-23H,6H2,1-4H3/t9-,12-,14-,15?,16-,18+,19-/m1/s1
- Stored Murcko scaffold
- O1[CH]C=C2C(=C1)CC3O[CH]C4CCCC2C34
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.457
- 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 · 17505749
Mitochondrial Fusion
Dataset #19 · 17505749