Molecule card · MolClass #30174
843099
843099: 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
- 843099Antifungal Pump Inhibitors · compound_name843099Mitochondrial Fusion · compound_name
- MolClass ID
- 30174
- InChIKey
- RJHPCMHUOPGAMH-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccccc3(OCC2CN(CN1CCOCC1)C(=O)O2)
- Standard InChI
- InChI=1S/C16H22N2O4/c1-13-4-2-3-5-15(13)21-11-14-10-18(16(19)22-14)12-17-6-8-20-9-7-17/h2-5,14H,6-12H2,1H3
- Stored Murcko scaffold
- O1[CH]N(CN2CCOCC2)CC1COc3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.357 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.393
- 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 · 843099
Mitochondrial Fusion
Dataset #19 · 843099