Molecule card · MolClass #29003
3716891
3716891: 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
- 3716891Antifungal Pump Inhibitors · compound_name3716891Mitochondrial Fusion · compound_name
- MolClass ID
- 29003
- InChIKey
- QHVOCAHLTJJPAP-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccc3c(cc1nnnn1c3(c2))c4ccccc4
- Standard InChI
- InChI=1S/C16H12N4O/c1-21-12-7-8-13-14(11-5-3-2-4-6-11)10-16-17-18-19-20(16)15(13)9-12/h2-10H,1H3
- Stored Murcko scaffold
- n1nc2cc(-c3ccccc3)c4ccccc4n2n1
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.293 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.762
- 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 · 3716891
Mitochondrial Fusion
Dataset #19 · 3716891