Molecule card · MolClass #48462

4249063

4249063: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 4249063Mitochondrial Fusion · compound_name
MolClass ID: 48462
InChIKey: DNGAVZYCRRCEHC-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CNC(=O)CSc3ncnc2c3(nnn2(c1ccc(F)cc1))
Standard InChI: InChI=1S/C16H15FN6O3S/c1-2-26-13(25)7-18-12(24)8-27-16-14-15(19-9-20-16)23(22-21-14)11-5-3-10(17)4-6-11/h3-6,9H,2,7-8H2,1H3,(H,18,24)
Stored Murcko scaffold: n1nn(c2ncncc12)-c3ccccc3

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.

49676848#27297
49669983#28216
4241097#29703
24815958#37088
7970427#37845
24815955#37905
4250765#38544
4240956#39103
4246789#39433
4247314#40475
7971173#41492
4241749#41498
4242366#42990
4244426#43017
4245271#45270
4247442#46875

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 390.394 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.03; 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.

Mitochondrial Fusion
Dataset #19 · 4249063