Molecule card · MolClass #46586

24799739

24799739: 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: 24799739Mitochondrial Fusion · compound_name
MolClass ID: 46586
InChIKey: SZDFEFLRXJFUNS-UHFFFAOYSA-N
Canonical SMILES: Cc4cc(CNCc2c(nc1ccccn12)C(=O)N(C)Cc3ccccc3)nn4(C)
Standard InChI: InChI=1S/C23H26N6O/c1-17-13-19(26-28(17)3)14-24-15-20-22(25-21-11-7-8-12-29(20)21)23(30)27(2)16-18-9-5-4-6-10-18/h4-13,24H,14-16H2,1-3H3
Stored Murcko scaffold: [N]([CH]c1nc2ccccn2c1CNCc3n[nH]cc3)Cc4ccccc4

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: 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: 67.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 402.493 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.267; 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 · 24799739