Molecule card · MolClass #43434

17503918

17503918: 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: 17503918Mitochondrial Fusion · compound_name
MolClass ID: 43434
InChIKey: YTCFAKPNWDJSQD-QUCCMNQESA-N
Canonical SMILES: CC(=O)c1ccc(cc1)N4C(=O)C5NN=C(C(=O)CCN2C(=O)c3ccccc3(C2(=O)))C5(C4(=O))
Standard InChI: InChI=1S/C24H18N4O6/c1-12(29)13-6-8-14(9-7-13)28-23(33)18-19(25-26-20(18)24(28)34)17(30)10-11-27-21(31)15-4-2-3-5-16(15)22(27)32/h2-9,18,20,26H,10-11H2,1H3/t18-,20+/m1/s1
Stored Murcko scaffold: N=1NC2[CH]N([CH]C2C1[CH]CCn3cc4ccccc4c3)c5ccccc5

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.

17503920#42003
17505279#42009
17503828#42014

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 133.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 458.424 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.926; 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 · 17503918