Molecule card · MolClass #26991
3711595
3711595: 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
- 3711595Antifungal Pump Inhibitors · compound_name3711595Mitochondrial Fusion · compound_name
- MolClass ID
- 26991
- InChIKey
- MEQQQFZJDYCQGO-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)[N+]3=C4CCc2ccccc2N4(CC3(C)(O))
- Standard InChI
- InChI=1S/C19H21N2O2/c1-19(22)13-20-17-6-4-3-5-14(17)7-12-18(20)21(19)15-8-10-16(23-2)11-9-15/h3-6,8-11,22H,7,12-13H2,1-2H3/q+1
- Stored Murcko scaffold
- c1ccc(cc1)[N+]2=C3N(c4ccccc4CC3)CC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.859
- 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 · 3711595
Mitochondrial Fusion
Dataset #19 · 3711595