Molecule card · MolClass #45359

24810797

24810797: 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: 24810797Mitochondrial Fusion · compound_name
MolClass ID: 45359
InChIKey: PCGHWNXPSXSCGI-UHFFFAOYSA-N
Canonical SMILES: Cc2cc(nn2(CCCC(=O)Nc1cc(ccc1Cl)Cl))[N+](=O)[O-]
Standard InChI: InChI=1S/C14H14Cl2N4O3/c1-9-7-13(20(22)23)18-19(9)6-2-3-14(21)17-12-8-10(15)4-5-11(12)16/h4-5,7-8H,2-3,6H2,1H3,(H,17,21)
Stored Murcko scaffold: n1cccn1CCC[CH]Nc2ccccc2

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.

17509775#41453
24810392#42960
24811597#45557
24781449#47046
17509282#47179
17509816#47252

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 90.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 357.192 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.548; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24810797