Molecule card · MolClass #40730

865846

865846: 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: 865846Mitochondrial Fusion · compound_name
MolClass ID: 40730
InChIKey: IXVWRHJJUWMWFF-VCSGRIEYSA-N
Canonical SMILES: CCCC14(CN3CC(C)(CN(C1)C3(c2ccc(cc2)OC(C)C))C4(=O))
Standard InChI: InChI=1S/C21H30N2O2/c1-5-10-21-13-22-11-20(4,19(21)24)12-23(14-21)18(22)16-6-8-17(9-7-16)25-15(2)3/h6-9,15,18H,5,10-14H2,1-4H3/t18?,20-,21+
Stored Murcko scaffold: c1ccc(cc1)C2N3CC4[CH]C(C3)CN2C4

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.

4240975#26857
864694#30180
4249842#38951
7969216#40266
7968553#40433
7977563#44194
4241244#48659

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 32.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 342.476 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.949; 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 · 865846