Molecule card · MolClass #38558

24800207

24800207: 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: 24800207Mitochondrial Fusion · compound_name
MolClass ID: 38558
InChIKey: VKVZPCGNDLZCFO-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)CN2CCN(CC2(CCO))Cc3c(C)nn(C(C)C)c3(C)
Standard InChI: InChI=1S/C23H36N4O2/c1-17(2)27-19(4)23(18(3)24-27)16-25-10-11-26(21(15-25)9-12-28)14-20-7-6-8-22(13-20)29-5/h6-8,13,17,21,28H,9-12,14-16H2,1-5H3
Stored Murcko scaffold: n1cc(c[nH]1)CN2CCN(Cc3ccccc3)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.

24799266#28339
24782193#37749
24800350#41785
24798449#41787

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 53.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 400.558 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.557; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24800207