Molecule card · MolClass #41555

4252010

4252010: 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: 4252010Mitochondrial Fusion · compound_name
MolClass ID: 41555
InChIKey: BLVNRNYSOFGQBE-UHFFFAOYSA-N
Canonical SMILES: CC(=O)OC2CC4(C)(C(=O)CCC4(C3CCc1cc(O)ccc1C23))
Standard InChI: InChI=1S/C20H24O4/c1-11(21)24-17-10-20(2)16(7-8-18(20)23)15-5-3-12-9-13(22)4-6-14(12)19(15)17/h4,6,9,15-17,19,22H,3,5,7-8,10H2,1-2H3
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
24786942#38656
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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 328.403 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.702; 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 · 4252010