Molecule card · MolClass #39353

16953032

16953032: 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: 16953032Mitochondrial Fusion · compound_name
MolClass ID: 39353
InChIKey: WWERMVRWSPLMPD-UHFFFAOYSA-N
Canonical SMILES: CCN(CC(=C)C)c5nc(N)c6c(N)nc1c(CC(=O)N1C34(CC2CC(CC(C2)C3)C4))c6(c5(C#N))
Standard InChI: InChI=1S/C27H33N7O/c1-4-33(13-14(2)3)25-19(12-28)21-18-8-20(35)34(26(18)32-24(30)22(21)23(29)31-25)27-9-15-5-16(10-27)7-17(6-15)11-27/h15-17H,2,4-11,13H2,1,3H3,(H2,29,31)(H2,30,32)
Stored Murcko scaffold: n1ccc2c(c1)cnc3c2C[CH]N3C45CC6CC(CC(C6)C4)C5

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 471.598 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.664; 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 · 16953032