Molecule card · MolClass #29527
17505641
17505641: 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
- 17505641Antifungal Pump Inhibitors · compound_name17505641Mitochondrial Fusion · compound_name
- MolClass ID
- 29527
- InChIKey
- LNOHXHDWGCMVCO-UHFFFAOYSA-N
- Canonical SMILES
- COc1c(cc(O)c2C(=O)C=C(Oc12)c3ccccc3)OC4OC(C(=O)O)C(O)C(O)C4(O)
- Standard InChI
- InChI=1S/C22H20O11/c1-30-18-13(32-22-17(27)15(25)16(26)20(33-22)21(28)29)8-11(24)14-10(23)7-12(31-19(14)18)9-5-3-2-4-6-9/h2-8,15-17,20,22,24-27H,1H3,(H,28,29)
- Stored Murcko scaffold
- O1C(=C[CH]c2ccc(OC3OCCCC3)cc12)c4ccccc4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 172.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 460.388 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.318
- 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 · 17505641
Mitochondrial Fusion
Dataset #19 · 17505641