Molecule card · MolClass #46358

24824244

24824244: 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: 24824244Mitochondrial Fusion · compound_name
MolClass ID: 46358
InChIKey: SJBRCDQMJOZDQB-SXWKCWPCSA-N
Canonical SMILES: COc1ccc(cc1)CC4CN2C(C)CN=C2N4(CC(C)NC(=O)CCC3CCCCC3)
Standard InChI: InChI=1S/C26H40N4O2/c1-19(28-25(31)14-11-21-7-5-4-6-8-21)17-30-23(18-29-20(2)16-27-26(29)30)15-22-9-12-24(32-3)13-10-22/h9-10,12-13,19-21,23H,4-8,11,14-18H2,1-3H3,(H,28,31)/t19-,20-,23+/m0/s1
Stored Murcko scaffold: N1=C2N(CC1)CC(N2CCN[CH]CCC3CCCCC3)Cc4ccccc4

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.

24824327#44843
24824311#46185

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 440.622 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.534; 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 · 24824244