Molecule card · MolClass #29171
24780446
24780446: 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
- 24780446Antifungal Pump Inhibitors · compound_name24780446Mitochondrial Fusion · compound_name
- MolClass ID
- 29171
- InChIKey
- UCFQNOLUGHIKMH-UHFFFAOYSA-N
- Canonical SMILES
- CC1CN(CC(C)O1)c3c(C=C2C(=O)OC(C)(C)OC2(=O))nns3
- Standard InChI
- InChI=1S/C15H19N3O5S/c1-8-6-18(7-9(2)21-8)12-11(16-17-24-12)5-10-13(19)22-15(3,4)23-14(10)20/h5,8-9H,6-7H2,1-4H3
- Stored Murcko scaffold
- n1nc(C=C2[CH]OCO[CH]2)c(s1)N3CCOCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.395 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.442
- 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 · 24780446
Mitochondrial Fusion
Dataset #19 · 24780446