Molecule card · MolClass #26702
3715692
3715692: 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
- 3715692Antifungal Pump Inhibitors · compound_name3715692Mitochondrial Fusion · compound_name
- MolClass ID
- 26702
- InChIKey
- XCHXPEYJZPYNRE-UHFFFAOYSA-N
- Canonical SMILES
- CCc1cc2C(O)=C(C(=N)Oc2(cc1(OC)))c3ccon3
- Standard InChI
- InChI=1S/C15H14N2O4/c1-3-8-6-9-12(7-11(8)19-2)21-15(16)13(14(9)18)10-4-5-20-17-10/h4-7,16,18H,3H2,1-2H3
- Stored Murcko scaffold
- n1occc1C=2[CH]Oc3ccccc3C2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.283 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.202
- 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 · 3715692
Mitochondrial Fusion
Dataset #19 · 3715692