Structure of molecule 44672

Molecule card · MolClass #44672

17514661

17514661: 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
17514661Mitochondrial Fusion · compound_name
MolClass ID
44672
InChIKey
XAIIQNLEFFEZKH-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(C)c(c1)S(=O)(=O)N3CCCOC3(CNC(=O)C(=O)NCCC2=CCCCC2)
Standard InChI
InChI=1S/C23H33N3O5S/c1-17-9-10-18(2)20(15-17)32(29,30)26-13-6-14-31-21(26)16-25-23(28)22(27)24-12-11-19-7-4-3-5-8-19/h7,9-10,15,21H,3-6,8,11-14,16H2,1-2H3,(H,24,27)(H,25,28)
Stored Murcko scaffold
O1CCCN(Sc2ccccc2)C1CN[CH][CH]NCCC3=CCCCC3

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
8
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
113.19 Ų
CDK 2.12 · 2026-08-19
Molecular weight
463.592 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.745
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 · 17514661