Molecule card · MolClass #29599
3713654
3713654: 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
- 3713654Antifungal Pump Inhibitors · compound_name3713654Mitochondrial Fusion · compound_name
- MolClass ID
- 29599
- InChIKey
- AJWBWJWPAPGOHN-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(O)c(c1)C(=O)c2cnc3onc(C(C)C)c3(c2)
- Standard InChI
- InChI=1S/C17H16N2O4/c1-9(2)15-13-6-10(8-18-17(13)23-19-15)16(21)12-7-11(22-3)4-5-14(12)20/h4-9,20H,1-3H3
- Stored Murcko scaffold
- n1oc2ncc([CH]c3ccccc3)cc2c1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.321 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.795
- 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 · 3713654
Mitochondrial Fusion
Dataset #19 · 3713654