Molecule card · MolClass #47275

14732148

14732148: 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: 14732148Mitochondrial Fusion · compound_name
MolClass ID: 47275
InChIKey: YCBDADFDHFNHEK-GHRIWEEISA-N
Canonical SMILES: COc1ccc(OC)c(c1)N4C(=O)NC(=O)C(=CNC3=C(C)N(C)N(c2ccccc2)C3(=O))C4(=O)
Standard InChI: InChI=1S/C24H23N5O6/c1-14-20(23(32)29(27(14)2)15-8-6-5-7-9-15)25-13-17-21(30)26-24(33)28(22(17)31)18-12-16(34-3)10-11-19(18)35-4/h5-13,25H,1-4H3,(H,26,30,33)/b17-13+
Stored Murcko scaffold: c1ccc(cc1)N2[CH]N[CH]C(=CNC3=CNN([CH]3)c4ccccc4)[CH]2

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.

858269#46252
14732149#47585

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: 120.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 477.47 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.867; 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 · 14732148