Structure of molecule 40127

Molecule card · MolClass #40127

22405498

22405498: 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
22405498Mitochondrial Fusion · compound_name
MolClass ID
40127
InChIKey
QTAGQHZOLRFCBU-CYBMUJFWSA-N
Canonical SMILES
CC4(C)(OC4(COc2c3ccoc3(cc1OC(=O)C=Cc12)))
Standard InChI
InChI=1S/C16H14O5/c1-16(2)13(21-16)8-19-15-9-3-4-14(17)20-12(9)7-11-10(15)5-6-18-11/h3-7,13H,8H2,1-2H3/t13-/m1/s1
Stored Murcko scaffold
O1[CH]C=Cc2c1cc3occc3c2OCC4OC4

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
61.2 Ų
CDK 2.12 · 2026-08-19
Molecular weight
286.28 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.246
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 · 22405498