Molecule card · MolClass #29629
856178
856178: 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
- 856178Antifungal Pump Inhibitors · compound_name856178Mitochondrial Fusion · compound_name
- MolClass ID
- 29629
- InChIKey
- QQLYLHHIGYCBCA-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nn4c(nc1(O))nc(c2ccccc2)c4(c3ccccc3)
- Standard InChI
- InChI=1S/C18H14N4O/c1-12-17(23)20-18-19-15(13-8-4-2-5-9-13)16(22(18)21-12)14-10-6-3-7-11-14/h2-11H,1H3,(H,19,20,23)
- Stored Murcko scaffold
- n1ccnn2c1nc(-c3ccccc3)c2-c4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.331 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.668
- 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 · 856178
Mitochondrial Fusion
Dataset #19 · 856178