Structure of molecule 47656

Molecule card · MolClass #47656

17401659

17401659: 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
17401659Mitochondrial Fusion · compound_name
MolClass ID
47656
InChIKey
RFQXCZMWXXZRCN-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)C=4CC5c6ccccc6(OC3(C(=O)N(C)c2ccccc23)N5(N=4))
Standard InChI
InChI=1S/C25H21N3O3/c1-27-21-9-5-4-8-19(21)25(24(27)29)28-22(18-7-3-6-10-23(18)31-25)15-20(26-28)16-11-13-17(30-2)14-12-16/h3-14,22H,15H2,1-2H3
Stored Murcko scaffold
[N]1[CH]C2(Oc3ccccc3C4N2N=C(c5ccccc5)C4)c6ccccc16

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
54.37 Ų
CDK 2.12 · 2026-08-19
Molecular weight
411.453 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.304
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 · 17401659