Molecule card · MolClass #29057
4244634
4244634: 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
- 4244634Antifungal Pump Inhibitors · compound_name4244634Mitochondrial Fusion · compound_name
- MolClass ID
- 29057
- InChIKey
- FUCLEWUZYHCHJS-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cccc1c3(CC(C)(C)NC1=C2C(=O)CCCC2(=O))
- Standard InChI
- InChI=1S/C18H21NO2/c1-11-6-4-7-12-13(11)10-18(2,3)19-17(12)16-14(20)8-5-9-15(16)21/h4,6-7,19H,5,8-10H2,1-3H3
- Stored Murcko scaffold
- c1ccc2c(c1)C(NCC2)=C3[CH]CCC[CH]3
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.
- 1239211#17688
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 46.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.366 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.905
- 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 · 4244634
Mitochondrial Fusion
Dataset #19 · 4244634