Molecule card · MolClass #30704
17387495
17387495: 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
- 17387495Antifungal Pump Inhibitors · compound_name17387495Mitochondrial Fusion · compound_name
- MolClass ID
- 30704
- InChIKey
- HBGDJOFPUDYMLA-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CN4N=Nc5c3c(nc1CCCc1c3(c2ccc(cc2)Cl))sc5(C4(=O))
- Standard InChI
- InChI=1S/C21H17ClN4O3S/c1-2-29-15(27)10-26-21(28)19-18(24-25-26)17-16(11-6-8-12(22)9-7-11)13-4-3-5-14(13)23-20(17)30-19/h6-9H,2-5,10H2,1H3
- Stored Murcko scaffold
- n1ncc2sc3nc4c(c(-c5ccccc5)c3c2n1)CCC4
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.
- 17386616#38586
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 440.904 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.281
- 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 · 17387495
Mitochondrial Fusion
Dataset #19 · 17387495