Molecule card · MolClass #41867

24786585

24786585: 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: 24786585Mitochondrial Fusion · compound_name
MolClass ID: 41867
InChIKey: HJWQKCBCLUPBPS-UHFFFAOYSA-N
Canonical SMILES: O=C1C=CC(=CN1C(C(=O)NCc2ccccn2)C(=O)c3cccc(c3)[N+](=O)[O-])Cl
Standard InChI: InChI=1S/C20H15ClN4O5/c21-14-7-8-17(26)24(12-14)18(20(28)23-11-15-5-1-2-9-22-15)19(27)13-4-3-6-16(10-13)25(29)30/h1-10,12,18H,11H2,(H,23,28)
Stored Murcko scaffold: n1ccccc1CN[CH]C([CH]c2ccccc2)N3C=CC=C[CH]3

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 122.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 426.811 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.023; 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 · 24786585