Molecule card · MolClass #32101
14743878
14743878: 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
- 14743878Antifungal Pump Inhibitors · compound_name14743878Mitochondrial Fusion · compound_name
- MolClass ID
- 32101
- InChIKey
- PNTHFXOWJLZFBP-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C1CCN(CC1)CC=2OC(CO)=CC(=O)C=2(O)
- Standard InChI
- InChI=1S/C15H21NO6/c1-2-21-15(20)10-3-5-16(6-4-10)8-13-14(19)12(18)7-11(9-17)22-13/h7,10,17,19H,2-6,8-9H2,1H3
- Stored Murcko scaffold
- O1C=C[CH]C=C1CN2CCCCC2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.331 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.291
- 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 · 14743878
Mitochondrial Fusion
Dataset #19 · 14743878