Molecule card · MolClass #32436
24840230
24840230: 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
- 24840230Antifungal Pump Inhibitors · compound_name3711413Mitochondrial Fusion · compound_name
- MolClass ID
- 32436
- InChIKey
- OAXITWNEEINJMX-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c4cc2c(N=C(c1ccccc1)N(C)P2(=O)N3CCOCC3)s4
- Standard InChI
- InChI=1S/C18H20N3O4PS/c1-20-16(13-6-4-3-5-7-13)19-17-14(12-15(27-17)18(22)24-2)26(20,23)21-8-10-25-11-9-21/h3-7,12H,8-11H2,1-2H3
- Stored Murcko scaffold
- N=1c2sccc2P(NC1c3ccccc3)N4CCOCC4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 405.41 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.091
- 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 · 24840230
Mitochondrial Fusion
Dataset #19 · 3711413