Molecule card · MolClass #44442

22408343

22408343: 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: 22408343Mitochondrial Fusion · compound_name
MolClass ID: 44442
InChIKey: CSADXINIQHNYIX-UHFFFAOYSA-N
Canonical SMILES: CC4=C(NC(=O)CN2C(=O)NC(C)(c1ccccc1)C2(=O))C(=O)N(c3ccccc3)N4(C)
Standard InChI: InChI=1S/C23H23N5O4/c1-15-19(20(30)28(26(15)3)17-12-8-5-9-13-17)24-18(29)14-27-21(31)23(2,25-22(27)32)16-10-6-4-7-11-16/h4-13H,14H2,1-3H3,(H,24,29)(H,25,32)
Stored Murcko scaffold: c1ccc(cc1)N2[CH]C(=CN2)N[CH]CN3[CH]NC([CH]3)c4ccccc4

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.

22411065#41275
22407451#44800

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 433.461 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.133; 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 · 22408343