Structure of molecule 41216

Molecule card · MolClass #41216

22405491

22405491: 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
22405491Mitochondrial Fusion · compound_name
MolClass ID
41216
InChIKey
RVGGCRQPGKFZDS-AKRYRNCVSA-N
Canonical SMILES
CC=C(C)C(=O)OC3C(Oc2ccc1C=CC(=O)Oc1c23)C(C)(C)OC(=O)C(C)=CC
Standard InChI
InChI=1S/C24H26O7/c1-7-13(3)22(26)30-20-18-16(11-9-15-10-12-17(25)29-19(15)18)28-21(20)24(5,6)31-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7-,14-8-/t20-,21+/m1/s1
Stored Murcko scaffold
O1[CH]C=Cc2ccc3OCCc3c12

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
88.13 Ų
CDK 2.12 · 2026-08-19
Molecular weight
426.46 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.45
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 · 22405491