Molecule card · MolClass #33322
3714157
3714157: 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
- 3714157Antifungal Pump Inhibitors · compound_name3714157Mitochondrial Fusion · compound_name
- MolClass ID
- 33322
- InChIKey
- FLQDTJICYBLZSK-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCN(CC1)C(=O)C3C(Nn2c(C)nnc2S3)c4ccc(cc4)Cl
- Standard InChI
- InChI=1S/C18H22ClN5OS/c1-11-7-9-23(10-8-11)17(25)16-15(13-3-5-14(19)6-4-13)22-24-12(2)20-21-18(24)26-16/h3-6,11,15-16,22H,7-10H2,1-2H3
- Stored Murcko scaffold
- n1nc2SC([CH]N3CCCCC3)C(Nn2c1)c4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.92 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.567
- 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 · 3714157
Mitochondrial Fusion
Dataset #19 · 3714157