Molecule card · MolClass #42480

24707951

24707951: 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: 24707951Mitochondrial Fusion · compound_name
MolClass ID: 42480
InChIKey: BEEUXSVKXNUYLF-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)OC(=O)N=C(NCCCc2cn(CC(=O)N1CCN(CC1)C(=O)OC(C)(C)C)nn2)NC(=O)OC(C)(C)C
Standard InChI: InChI=1S/C27H46N8O7/c1-25(2,3)40-22(37)29-21(30-23(38)41-26(4,5)6)28-12-10-11-19-17-35(32-31-19)18-20(36)33-13-15-34(16-14-33)24(39)42-27(7,8)9/h17H,10-16,18H2,1-9H3,(H2,28,29,30,37,38)
Stored Murcko scaffold: n1nn(cc1)C[CH]N2CC[N]CC2

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: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 169.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 594.705 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.813; 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 · 24707951