Molecule card · MolClass #29768
17511131
17511131: 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
- 17511131Antifungal Pump Inhibitors · compound_name17511131Mitochondrial Fusion · compound_name
- MolClass ID
- 29768
- InChIKey
- OLFPJRKLDRVGRL-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)CSc4cc(cc2c4(c(nn2(c1ccccc1))C3OCCO3))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C19H17N3O6S/c1-26-16(23)11-29-15-10-13(22(24)25)9-14-17(15)18(19-27-7-8-28-19)20-21(14)12-5-3-2-4-6-12/h2-6,9-10,19H,7-8,11H2,1H3
- Stored Murcko scaffold
- n1c(c2ccccc2n1-c3ccccc3)C4OCCO4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 131.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 415.422 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.094
- 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 · 17511131
Mitochondrial Fusion
Dataset #19 · 17511131