Molecule card · MolClass #41228

24824373

24824373: 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: 24824373Mitochondrial Fusion · compound_name
MolClass ID: 41228
InChIKey: GBWBPBIQHKBUHK-UHFFFAOYSA-N
Canonical SMILES: CNC1=C(CC(=C(N1(C))N2CCN(CC2)C(=O)Nc3ccc(cc3)Cl)[N+](=O)[O-])[N+](=O)[O-]
Standard InChI: InChI=1S/C18H22ClN7O5/c1-20-16-14(25(28)29)11-15(26(30)31)17(22(16)2)23-7-9-24(10-8-23)18(27)21-13-5-3-12(19)4-6-13/h3-6,20H,7-11H2,1-2H3,(H,21,27)
Stored Murcko scaffold: c1ccc(cc1)N[CH]N2CCN(C3=CCC=CN3)CC2

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 451.865 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.449; 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 · 24824373