Molecule card · MolClass #30043
14725419
14725419: 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
- 14725419Antifungal Pump Inhibitors · compound_name14725419Mitochondrial Fusion · compound_name
- MolClass ID
- 30043
- InChIKey
- ITGCDSKYSMPJRA-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)c2cc3c4ccccc4(CCn3(c2))
- Standard InChI
- InChI=1S/C18H15N/c1-2-6-14(7-3-1)16-12-18-17-9-5-4-8-15(17)10-11-19(18)13-16/h1-9,12-13H,10-11H2
- Stored Murcko scaffold
- c1ccc(cc1)-c2cc3-c4ccccc4CCn3c2
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
- 0
- 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
- 4.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 245.319 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.941
- 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 · 14725419
Mitochondrial Fusion
Dataset #19 · 14725419