Molecule card · MolClass #33143
17402263
17402263: 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
- 17402263Antifungal Pump Inhibitors · compound_name17402263Mitochondrial Fusion · compound_name
- MolClass ID
- 33143
- InChIKey
- XQJFASVINSAJHJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)Oc3nc2ccccc2n4cccc34
- Standard InChI
- InChI=1S/C18H14N2O/c1-13-8-10-14(11-9-13)21-18-17-7-4-12-20(17)16-6-3-2-5-15(16)19-18/h2-12H,1H3
- Stored Murcko scaffold
- n1c(Oc2ccccc2)c3cccn3c4ccccc14
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- 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
- 26.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 274.317 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.768
- 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 · 17402263
Mitochondrial Fusion
Dataset #19 · 17402263