Molecule card · MolClass #33048
17401554
17401554: 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
- 17401554Antifungal Pump Inhibitors · compound_name17401554Mitochondrial Fusion · compound_name
- MolClass ID
- 33048
- InChIKey
- DGOLZBXWGAOCLW-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)COC2=Nc1ccccc1C(=O)N2(OCC(=O)O)
- Standard InChI
- InChI=1S/C14H16N2O5/c1-9(2)7-20-14-15-11-6-4-3-5-10(11)13(19)16(14)21-8-12(17)18/h3-6,9H,7-8H2,1-2H3,(H,17,18)
- Stored Murcko scaffold
- n1cnc2ccccc2c1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 88.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.288 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.615
- 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 · 17401554
Mitochondrial Fusion
Dataset #19 · 17401554