Molecule card · MolClass #29161
14721106
14721106: 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
- 14721106Antifungal Pump Inhibitors · compound_name14721106Mitochondrial Fusion · compound_name
- MolClass ID
- 29161
- InChIKey
- VGXCVJYJBDMTEG-UHFFFAOYSA-N
- Canonical SMILES
- CC1CC(C(F)F)n2nc(nc2(N1))C(=O)Nc4c(C#N)c3CCC(Cc3s4)C(C)(C)C
- Standard InChI
- InChI=1S/C21H26F2N6OS/c1-10-7-14(16(22)23)29-20(25-10)26-17(28-29)18(30)27-19-13(9-24)12-6-5-11(21(2,3)4)8-15(12)31-19/h10-11,14,16H,5-8H2,1-4H3,(H,27,30)(H,25,26,28)
- Stored Murcko scaffold
- n1c(nn2c1NCCC2)[CH]Nc3sc4c(c3)CCCC4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 448.534 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.927
- 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 · 14721106
Mitochondrial Fusion
Dataset #19 · 14721106