Structure of molecule 41432

Molecule card · MolClass #41432

863312

863312: 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
863312Mitochondrial Fusion · compound_name
MolClass ID
41432
InChIKey
IQBKXOYKIQLOBY-UHFFFAOYSA-N
Canonical SMILES
COCCN4C(=O)C(O)=C(C(=O)c1cccc(c1)S(=O)(=O)N(C)C)C34(C(=O)N(C)c2ccccc23)
Standard InChI
InChI=1S/C24H25N3O7S/c1-25(2)35(32,33)16-9-7-8-15(14-16)20(28)19-21(29)22(30)27(12-13-34-4)24(19)17-10-5-6-11-18(17)26(3)23(24)31/h5-11,14,29H,12-13H2,1-4H3
Stored Murcko scaffold
[N]1[CH]C2([N][CH]C=C2[CH]c3ccccc3)c4ccccc14

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
10
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
132.91 Ų
CDK 2.12 · 2026-08-19
Molecular weight
499.538 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.463
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 863312