Molecule card · MolClass #17833
1576240
1576240: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 7977465Antifungal Pump Inhibitors · compound_name7977465Mitochondrial Fusion · compound_name
- MolClass ID
- 17833
- InChIKey
- AYDJMRPAQKVIRE-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)Cc3c(O)ccc2occ(C(O)c1ccccc1)c23
- Standard InChI
- InChI=1S/C18H19NO3/c1-19(2)10-13-15(20)8-9-16-17(13)14(11-22-16)18(21)12-6-4-3-5-7-12/h3-9,11,18,20-21H,10H2,1-2H3
- Stored Murcko scaffold
- o1cc(c2ccccc12)Cc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.349 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.497
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1576240
Antifungal Pump Inhibitors
Dataset #18 · 7977465
Mitochondrial Fusion
Dataset #19 · 7977465