Molecule card · MolClass #30438
24807879
24807879: 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
- 24807879Antifungal Pump Inhibitors · compound_name24807879Mitochondrial Fusion · compound_name
- MolClass ID
- 30438
- InChIKey
- BYJRWLZLNXNCIP-UHFFFAOYSA-N
- Canonical SMILES
- OCCN3C(=O)C4C2CC(=O)C(c1ccccc12)C4(C3(=O))
- Standard InChI
- InChI=1S/C16H15NO4/c18-6-5-17-15(20)13-10-7-11(19)12(14(13)16(17)21)9-4-2-1-3-8(9)10/h1-4,10,12-14,18H,5-7H2
- Stored Murcko scaffold
- [N]1[CH]C2C3[CH]CC(c4ccccc43)C2[CH]1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.295 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.166
- 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 · 24807879
Mitochondrial Fusion
Dataset #19 · 24807879