Molecule card · MolClass #27959
3716703
3716703: 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
- 3716703Antifungal Pump Inhibitors · compound_name3716703Mitochondrial Fusion · compound_name
- MolClass ID
- 27959
- InChIKey
- FNILECIMVOQFFD-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc3c(c1)NC2(CCCC2)n4c5ccccc5(nc34)
- Standard InChI
- InChI=1S/C18H17N3/c1-2-8-14-13(7-1)17-19-15-9-3-4-10-16(15)21(17)18(20-14)11-5-6-12-18/h1-4,7-10,20H,5-6,11-12H2
- Stored Murcko scaffold
- n1c2ccccc2n3c1-c4ccccc4NC35CCCC5
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.926
- 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 · 3716703
Mitochondrial Fusion
Dataset #19 · 3716703