Molecule card · MolClass #29710
17387385
17387385: 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
- 17387385Antifungal Pump Inhibitors · compound_name17387385Mitochondrial Fusion · compound_name
- MolClass ID
- 29710
- InChIKey
- SLRFFXWICPLLSM-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(C)c1n2nnnc2C3(CCCCC3)Nc4ccccc4
- Standard InChI
- InChI=1S/C21H25N5/c1-16-10-9-11-17(2)19(16)26-20(23-24-25-26)21(14-7-4-8-15-21)22-18-12-5-3-6-13-18/h3,5-6,9-13,22H,4,7-8,14-15H2,1-2H3
- Stored Murcko scaffold
- n1nc(n(n1)-c2ccccc2)C3(Nc4ccccc4)CCCCC3
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.
- 17507293#50591
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.457 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.175
- 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 · 17387385
Mitochondrial Fusion
Dataset #19 · 17387385