Molecule card · MolClass #28763
17504916
17504916: 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
- 17504916Antifungal Pump Inhibitors · compound_name17504916Mitochondrial Fusion · compound_name
- MolClass ID
- 28763
- InChIKey
- HTWRAMBFNAAKQW-UHFFFAOYSA-N
- Canonical SMILES
- Oc1cc(nc2ccccc12)C=3C(=O)c4ccccc4(C=3(O))
- Standard InChI
- InChI=1S/C18H11NO3/c20-15-9-14(19-13-8-4-3-7-12(13)15)16-17(21)10-5-1-2-6-11(10)18(16)22/h1-9,21H,(H,19,20)
- Stored Murcko scaffold
- n1c2ccccc2ccc1C=3[CH]c4ccccc4C3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.286 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.389
- 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 · 17504916
Mitochondrial Fusion
Dataset #19 · 17504916