Molecule card · MolClass #43381

24841246

24841246: 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: 24841246Mitochondrial Fusion · compound_name
MolClass ID: 43381
InChIKey: MCRXSOHMTNNHFP-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)N3C(C)C(=O)N(CC(=O)Nc2ccc(C)c(C)c2[N+](=O)[O-])C3(=O)
Standard InChI: InChI=1S/C21H22N4O5/c1-12-5-8-16(9-6-12)24-15(4)20(27)23(21(24)28)11-18(26)22-17-10-7-13(2)14(3)19(17)25(29)30/h5-10,15H,11H2,1-4H3,(H,22,26)
Stored Murcko scaffold: c1ccc(cc1)N[CH]CN2[CH]N(c3ccccc3)C[CH]2

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 410.424 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.646; 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 · 24841246