Molecule card · MolClass #41090

24796558

24796558: 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: 24796558Mitochondrial Fusion · compound_name
MolClass ID: 41090
InChIKey: XWOHQUKPOZORRI-UHFFFAOYSA-N
Canonical SMILES: Cc2nn(CC(=O)Nc1cccnc1)c(C)c2[N+](=O)[O-]
Standard InChI: InChI=1S/C12H13N5O3/c1-8-12(17(19)20)9(2)16(15-8)7-11(18)14-10-4-3-5-13-6-10/h3-6H,7H2,1-2H3,(H,14,18)
Stored Murcko scaffold: n1cccc(c1)N[CH]Cn2nccc2

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.

24781332#37445
24783923#38323
24814104#44647
4241892#47880

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 275.264 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.717; 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 · 24796558