Molecule card · MolClass #40062

11533022

11533022: 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: 11533022Mitochondrial Fusion · compound_name
MolClass ID: 40062
InChIKey: CZGFLAQOJPXVRV-FLVROIOLSA-N
Canonical SMILES: CC34(CCC1c5ccc(O)cc5(CCC1C4(CC(O)C3(OC2OC(C(=O)O)C(O)C(O)C2(O)))))
Standard InChI: InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(26)21(24)33-23-19(29)17(27)18(28)20(32-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23+,24+/m1/s1
Stored Murcko scaffold: O1CCCCC1OC2CCC3C2CCC4c5ccccc5CCC43

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 156.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 464.506 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.251; 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 · 11533022