Molecule card · MolClass #35976

22404027

22404027: 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: 22404027Mitochondrial Fusion · compound_name
MolClass ID: 35976
InChIKey: KPMVTEIRVTYPFF-UHGOVRSYSA-N
Canonical SMILES: CCOC5(C)(OCC(=O)C3(CCC2C4CCC1=CC(=O)C=CC1(C)C4(C(=O)CC23(C)))(O5))
Standard InChI: InChI=1S/C25H32O6/c1-5-29-24(4)30-14-20(28)25(31-24)11-9-18-17-7-6-15-12-16(26)8-10-22(15,2)21(17)19(27)13-23(18,25)3/h8,10,12,17-18,21H,5-7,9,11,13-14H2,1-4H3/t17?,18?,21?,22?,23?,24?,25-/m0/s1
Stored Murcko scaffold: O1COC2([CH]C1)CCC3C4CCC5=C[CH]C=CC5C4[CH]CC32

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 428.519 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.968; 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 · 22404027