Molecule card · MolClass #29284
4265448
4265448: 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
- 4265448Antifungal Pump Inhibitors · compound_name4265448Mitochondrial Fusion · compound_name
- MolClass ID
- 29284
- InChIKey
- RNMFONOAMBWBCU-UHFFFAOYSA-N
- Canonical SMILES
- Cc1occc1C(=O)n3cnc2ccccc23
- Standard InChI
- InChI=1S/C13H10N2O2/c1-9-10(6-7-17-9)13(16)15-8-14-11-4-2-3-5-12(11)15/h2-8H,1H3
- Stored Murcko scaffold
- n1cn([CH]c2cocc2)c3ccccc13
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
- 2
- 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
- 48.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 226.231 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.246
- 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 · 4265448
Mitochondrial Fusion
Dataset #19 · 4265448