Molecule card · MolClass #31279
14724730
14724730: 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
- 14724730Antifungal Pump Inhibitors · compound_name14724730Mitochondrial Fusion · compound_name
- MolClass ID
- 31279
- InChIKey
- HRJHJSVXCGLCEV-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(nc2ccccc12)n5nc(C)c3c5(CC4C3C4(C)(C))
- Standard InChI
- InChI=1S/C20H21N3/c1-11-9-17(21-15-8-6-5-7-13(11)15)23-16-10-14-19(20(14,3)4)18(16)12(2)22-23/h5-9,14,19H,10H2,1-4H3
- Stored Murcko scaffold
- n1cc2c(n1-c3nc4ccccc4cc3)CC5CC25
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.402 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.054
- 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 · 14724730
Mitochondrial Fusion
Dataset #19 · 14724730