Molecule card · MolClass #29949
3716603
3716603: 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
- 3716603Antifungal Pump Inhibitors · compound_name3716603Mitochondrial Fusion · compound_name
- MolClass ID
- 29949
- InChIKey
- QUKBAQGESHQUMF-UHFFFAOYSA-N
- Canonical SMILES
- Cn3ccnc3(C(=O)C1=CC(=O)c2ccccc2(O1))
- Standard InChI
- InChI=1S/C14H10N2O3/c1-16-7-6-15-14(16)13(18)12-8-10(17)9-4-2-3-5-11(9)19-12/h2-8H,1H3
- Stored Murcko scaffold
- n1cc[nH]c1[CH]C=2Oc3ccccc3[CH]C2
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
- 61.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 254.241 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.503
- 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 · 3716603
Mitochondrial Fusion
Dataset #19 · 3716603