Molecule card · MolClass #29074
14729395
14729395: 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
- 14729395Antifungal Pump Inhibitors · compound_name14729395Mitochondrial Fusion · compound_name
- MolClass ID
- 29074
- InChIKey
- OLKOIFSINSXHTP-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CC1C(ON2OC(C(=O)OC)C(C(=O)OCC)C12)C(=O)OCC
- Standard InChI
- InChI=1S/C17H25NO10/c1-5-24-10(19)8-9-12-11(15(20)25-6-2)14(16(21)23-4)28-18(12)27-13(9)17(22)26-7-3/h9,11-14H,5-8H2,1-4H3
- Stored Murcko scaffold
- O1N2OCCC2CC1
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 403.382 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.197
- 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 · 14729395
Mitochondrial Fusion
Dataset #19 · 14729395