Molecule card · MolClass #28792
17386668
17386668: 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
- 17386668Antifungal Pump Inhibitors · compound_name17386668Mitochondrial Fusion · compound_name
- MolClass ID
- 28792
- InChIKey
- LIIFDTHXUURYEU-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C=1C=4C=CC3=C(C=C2C=CC=C(C=1(C(=O)OC))N2C3=4)c5ccccc5
- Standard InChI
- InChI=1S/C24H17NO4/c1-28-23(26)20-17-12-11-16-18(14-7-4-3-5-8-14)13-15-9-6-10-19(25(15)22(16)17)21(20)24(27)29-2/h3-13H,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)C=2C=C3C=CC=C4C=CC=5C=CC2C5N43
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 383.397 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.616
- 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 · 17386668
Mitochondrial Fusion
Dataset #19 · 17386668