Structure of molecule 47003

Molecule card · MolClass #47003

24823443

24823443: 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
24823443Mitochondrial Fusion · compound_name
MolClass ID
47003
InChIKey
KFQUFMWWILUFGG-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)N3C(=O)C4C(NC(Cc2ccccc2)(C(=O)O)C4(C3(=O)))c5ccc(cc5(O))OC
Standard InChI
InChI=1S/C28H26N2O7/c1-36-18-10-8-17(9-11-18)30-25(32)22-23(26(30)33)28(27(34)35,15-16-6-4-3-5-7-16)29-24(22)20-13-12-19(37-2)14-21(20)31/h3-14,22-24,29,31H,15H2,1-2H3,(H,34,35)
Stored Murcko scaffold
c1ccc(cc1)N2[CH]C3C([CH]2)C(NC3c4ccccc4)Cc5ccccc5

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
3
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
125.4 Ų
CDK 2.12 · 2026-08-19
Molecular weight
502.516 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.159
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 · 24823443