Structure of molecule 42212

Molecule card · MolClass #42212

862575

862575: 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
862575Mitochondrial Fusion · compound_name
MolClass ID
42212
InChIKey
ITYLJELEVJAONS-UHFFFAOYSA-N
Canonical SMILES
C=CCN2C(=O)C5(c1ccccc12)(C(C(=O)c3ccc4OCCOc4(c3))=C(O)C(=O)N5(CCCOC))
Standard InChI
InChI=1S/C27H26N2O7/c1-3-11-28-19-8-5-4-7-18(19)27(26(28)33)22(24(31)25(32)29(27)12-6-13-34-2)23(30)17-9-10-20-21(16-17)36-15-14-35-20/h3-5,7-10,16,31H,1,6,11-15H2,2H3
Stored Murcko scaffold
[N]1[CH]C2([N][CH]C=C2[CH]c3ccc4OCCOc4c3)c5ccccc15

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
105.61 Ų
CDK 2.12 · 2026-08-19
Molecular weight
490.506 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.7
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 · 862575