Structure of molecule 46748

Molecule card · MolClass #46748

14741476

14741476: 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
14741476Mitochondrial Fusion · compound_name
MolClass ID
46748
InChIKey
UBBXJGCKFHIHCH-UHFFFAOYSA-N
Canonical SMILES
CC(=O)Nc1ccc(cc1)NC7=Nc2ccccc2N6C7(=Nc4c(c(C)nn4(c3ccccc3))C6(c5ccccc5))
Standard InChI
InChI=1S/C33H27N7O/c1-21-29-30(23-11-5-3-6-12-23)39-28-16-10-9-15-27(28)36-31(35-25-19-17-24(18-20-25)34-22(2)41)33(39)37-32(29)40(38-21)26-13-7-4-8-14-26/h3-20,30H,1-2H3,(H,34,41)(H,35,36)
Stored Murcko scaffold
n1cc2c(N=C3C(=Nc4ccccc4N3C2c5ccccc5)Nc6ccccc6)n1-c7ccccc7

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
86.91 Ų
CDK 2.12 · 2026-08-19
Molecular weight
537.615 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.052
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 · 14741476