Molecule card · MolClass #39314

24816015

24816015: 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: 24816015Mitochondrial Fusion · compound_name
MolClass ID: 39314
InChIKey: MHCBRJAFYUTKEE-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)NCc3n[n+](CC(=O)c2ccc(cc2)Br)c4CCCCCn34
Standard InChI: InChI=1S/C23H26BrN4O2/c1-30-20-12-10-19(11-13-20)25-15-22-26-28(23-5-3-2-4-14-27(22)23)16-21(29)17-6-8-18(24)9-7-17/h6-13,25H,2-5,14-16H2,1H3/q+1
Stored Murcko scaffold: n1c(n2c([n+]1C[CH]c3ccccc3)CCCCC2)CNc4ccccc4

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.

17511450#28044
17511892#38584
24839626#39115

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: 60.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 470.383 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.697; 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 · 24816015