Molecule card · MolClass #27803
3714731
3714731: 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
- 3714731Antifungal Pump Inhibitors · compound_name3714731Mitochondrial Fusion · compound_name
- MolClass ID
- 27803
- InChIKey
- IICWPJWVVRQFTL-DTQAZKPQSA-N
- Canonical SMILES
- COC(=O)C2=C(C)N=C(C)C(=C(O)OC)C2(C(=O)OC1CCCCC1(=O))
- Standard InChI
- InChI=1S/C18H23NO7/c1-9-13(16(21)24-3)15(14(10(2)19-9)17(22)25-4)18(23)26-12-8-6-5-7-11(12)20/h12,15,21H,5-8H2,1-4H3/b16-13+
- Stored Murcko scaffold
- N=1C=CC([CH]OC2[CH]CCCC2)[CH]C1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.378 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.768
- 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 · 3714731
Mitochondrial Fusion
Dataset #19 · 3714731