Molecule card · MolClass #44501

847213

847213: 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: 847213Mitochondrial Fusion · compound_name
MolClass ID: 44501
InChIKey: WQZRBPXICNHQMV-UHFFFAOYSA-N
Canonical SMILES: CC(C)NC(=O)c1ccc2c(c1)nnn2(C)
Standard InChI: InChI=1S/C11H14N4O/c1-7(2)12-11(16)8-4-5-10-9(6-8)13-14-15(10)3/h4-7H,1-3H3,(H,12,16)
Stored Murcko scaffold: n1nc2ccccc2[nH]1

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.

LOPAC 00668#26
136-85-6#2824
95-14-7#3443
56602-33-6#3538
29385-43-1#7268
2592-95-2#7402
136-85-6#7618
95-14-7#7998
56602-33-6#8069
1933793#15208
2063482#15859
26664598#25520
16952526#25680
24825285#25919
26658089#31722
22414999#31743
14719372#35581
14729093#35641
14730990#35939
24831645#38428

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 59.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 218.255 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.292; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 847213