Molecule card · MolClass #38656

24786942

24786942: 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: 24786942Mitochondrial Fusion · compound_name
MolClass ID: 38656
InChIKey: IGSYRIQHXYIOHU-UHFFFAOYSA-N
Canonical SMILES: CC23(CC(O)C1c4ccc(O)cc4(CCC1C3(CCC2(=O))))
Standard InChI: InChI=1S/C18H22O3/c1-18-9-15(20)17-12-5-3-11(19)8-10(12)2-4-13(17)14(18)6-7-16(18)21/h3,5,8,13-15,17,19-20H,2,4,6-7,9H2,1H3
Stored Murcko scaffold: c1ccc2c(c1)CCC3C2CCC4[CH]CCC43

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.

LOPAC 00901#460
Estropipate#1883
Estrone#1928
1248#16458
49669086#25993
4252010#41555
CC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C)C(=O)CCC12#155853
CC12CCC3C(CCc4cc(OC(=O)CCC(O)=O)ccc34)C1CCC2=O#156420

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 286.366 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.962; 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 · 24786942