Structure of molecule 45002

Molecule card · MolClass #45002

22416985

22416985: 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
22416985Mitochondrial Fusion · compound_name
MolClass ID
45002
InChIKey
VDUYGFTYAXNXLA-UHFFFAOYSA-N
Canonical SMILES
CCC=2CC(O)(c1ccc(cc1)Br)N(N=2)C(=O)Cc3ccc(cc3)[N+](=O)[O-]
Standard InChI
InChI=1S/C19H18BrN3O4/c1-2-16-12-19(25,14-5-7-15(20)8-6-14)22(21-16)18(24)11-13-3-9-17(10-4-13)23(26)27/h3-10,25H,2,11-12H2,1H3
Stored Murcko scaffold
N1=CCC(c2ccccc2)N1[CH]Cc3ccccc3

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
96.04 Ų
CDK 2.12 · 2026-08-19
Molecular weight
432.268 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.087
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 · 22416985