Molecule card · MolClass #49371

24808856

24808856: 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: 24808856Mitochondrial Fusion · compound_name
MolClass ID: 49371
InChIKey: IGHACNHFXFQMMR-UHFFFAOYSA-N
Canonical SMILES: CCCC(=O)N1CCN(CC1)c2ccc(cc2Cl)NC(=O)c3ccc(o3)[N+](=O)[O-]
Standard InChI: InChI=1S/C19H21ClN4O5/c1-2-3-17(25)23-10-8-22(9-11-23)15-5-4-13(12-14(15)20)21-19(26)16-6-7-18(29-16)24(27)28/h4-7,12H,2-3,8-11H2,1H3,(H,21,26)
Stored Murcko scaffold: [N]1CCN(c2ccc(cc2)N[CH]c3occc3)CC1

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.

24808858#49372
24786849#49695

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 108.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 420.848 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.962; 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 · 24808856