Molecule card · MolClass #37426

22414190

22414190: 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: 22414190Mitochondrial Fusion · compound_name
MolClass ID: 37426
InChIKey: ZZXPKORRVMKLNV-UHFFFAOYSA-N
Canonical SMILES: Cc5nn(C)c(C(=O)Nc1ccn(n1)C34(CC2CC(CC(C2)C3)C4))c5[N+](=O)[O-]
Standard InChI: InChI=1S/C19H24N6O3/c1-11-16(25(27)28)17(23(2)21-11)18(26)20-15-3-4-24(22-15)19-8-12-5-13(9-19)7-14(6-12)10-19/h3-4,12-14H,5-10H2,1-2H3,(H,20,22,26)
Stored Murcko scaffold: n1ccc([CH]Nc2nn(cc2)C34CC5CC(CC(C5)C3)C4)[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.

No other molecules currently have this stored scaffold.

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: 107.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 384.433 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.757; 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 · 22414190