Molecule card · MolClass #27758
17401571
17401571: 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
- 17401571Antifungal Pump Inhibitors · compound_name17401571Mitochondrial Fusion · compound_name
- MolClass ID
- 27758
- InChIKey
- RNNCXCVCQTWOAN-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1nc2cc3C(C)=C(C)C(C)n3(c(C)c2(c1(C)))
- Standard InChI
- InChI=1S/C18H22N2O2/c1-7-22-18(21)17-11(4)16-13(6)20-12(5)9(2)10(3)15(20)8-14(16)19-17/h8,12H,7H2,1-6H3
- Stored Murcko scaffold
- n1ccc-2cn3c(C=CC3)cc12
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.759
- 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 · 17401571
Mitochondrial Fusion
Dataset #19 · 17401571