Molecule card · MolClass #39371

4244323

4244323: 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: 4244323Mitochondrial Fusion · compound_name
MolClass ID: 39371
InChIKey: YRFMEBFPGYEBAL-UHFFFAOYSA-N
Canonical SMILES: CC(NC(=O)NC2=C(C)N(C)N(c1ccccc1)C2(=O))N4C(=O)C5C3C=CC(C3)C5(C4(=O))
Standard InChI: InChI=1S/C23H25N5O4/c1-12-19(22(31)28(26(12)3)16-7-5-4-6-8-16)25-23(32)24-13(2)27-20(29)17-14-9-10-15(11-14)18(17)21(27)30/h4-10,13-15,17-18H,11H2,1-3H3,(H2,24,25,32)
Stored Murcko scaffold: c1ccc(cc1)N2[CH]C(=CN2)N[CH]NCN3[CH]C4C5C=CC(C5)C4[CH]3

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: 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: 435.477 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.353; 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 · 4244323