Molecule card · MolClass #46572

17506063

17506063: 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: 17506063Mitochondrial Fusion · compound_name
MolClass ID: 46572
InChIKey: AEPGTTCHNOAXKY-UHFFFAOYSA-N
Canonical SMILES: Cc3nn(Cc1c(cccc1Cl)Cl)c(C)c3(NC(=O)Cn2nc(c(c2(C))Cl)[N+](=O)[O-])
Standard InChI: InChI=1S/C18H17Cl3N6O3/c1-9-17(11(3)25(23-9)7-12-13(19)5-4-6-14(12)20)22-15(28)8-26-10(2)16(21)18(24-26)27(29)30/h4-6H,7-8H2,1-3H3,(H,22,28)
Stored Murcko scaffold: n1cccn1C[CH]Nc2cnn(c2)Cc3ccccc3

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 471.725 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.636; 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 · 17506063