Molecule card · MolClass #31131
847074
847074: 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
- 847074Antifungal Pump Inhibitors · compound_name847074Mitochondrial Fusion · compound_name
- MolClass ID
- 31131
- InChIKey
- FOPDVSATCFBKCH-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccc2N=C(c3ccc(O)cc3(Oc2(c1)))c4ccccc4(C(=O)O)
- Standard InChI
- InChI=1S/C20H13NO5/c22-11-5-7-15-17(9-11)26-18-10-12(23)6-8-16(18)21-19(15)13-3-1-2-4-14(13)20(24)25/h1-10,22-23H,(H,24,25)
- Stored Murcko scaffold
- N=1c2ccccc2Oc3ccccc3C1c4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.496
- 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 · 847074
Mitochondrial Fusion
Dataset #19 · 847074