Molecule card · MolClass #40783

24828896

24828896: 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: 24828896Mitochondrial Fusion · compound_name
MolClass ID: 40783
InChIKey: VFMDZEUNEVMUJM-UHFFFAOYSA-N
Canonical SMILES: Cc3ccc(OCC(=O)N1c2ccccc2(NC(=O)C1(C)(C)))c(n3)[N+](=O)[O-]
Standard InChI: InChI=1S/C18H18N4O5/c1-11-8-9-14(16(19-11)22(25)26)27-10-15(23)21-13-7-5-4-6-12(13)20-17(24)18(21,2)3/h4-9H,10H2,1-3H3,(H,20,24)
Stored Murcko scaffold: n1cccc(OC[CH]N2c3ccccc3N[CH]C2)c1

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: 5; 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: 114.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 370.36 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.852; 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 · 24828896