Molecule card · MolClass #34999
17511151
17511151: 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
- 17511151Antifungal Pump Inhibitors · compound_name17511151Mitochondrial Fusion · compound_name
- MolClass ID
- 34999
- InChIKey
- LFWJJRVFXKMKSD-YBEGLDIGSA-N
- Canonical SMILES
- COc2cc(ccc2(OCc1c(C)no[n+]1([O-])))C=C3N=C(OC3(=O))c4ccccc4
- Standard InChI
- InChI=1S/C21H17N3O6/c1-13-17(24(26)30-23-13)12-28-18-9-8-14(11-19(18)27-2)10-16-21(25)29-20(22-16)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3/b16-10-
- Stored Murcko scaffold
- n1o[nH+]c(c1)COc2ccc(cc2)C=C3N=C(O[CH]3)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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.377 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.27
- 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 · 17511151
Mitochondrial Fusion
Dataset #19 · 17511151