Structure of molecule 43180

Molecule card · MolClass #43180

24812874

24812874: 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
24812874Mitochondrial Fusion · compound_name
MolClass ID
43180
InChIKey
HMTUQCFRPQUTND-UHFFFAOYSA-N
Canonical SMILES
CCOc2ccc(CC(=O)C=1C(=O)CC(C)(C)CC=1(NCC(=O)O))cc2(OCC)
Standard InChI
InChI=1S/C22H29NO6/c1-5-28-18-8-7-14(10-19(18)29-6-2)9-16(24)21-15(23-13-20(26)27)11-22(3,4)12-17(21)25/h7-8,10,23H,5-6,9,11-13H2,1-4H3,(H,26,27)
Stored Murcko scaffold
c1ccc(cc1)C[CH]C2=CCCC[CH]2

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
101.93 Ų
CDK 2.12 · 2026-08-19
Molecular weight
403.47 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.724
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 · 24812874