Structure of molecule 45028

Molecule card · MolClass #45028

864763

864763: 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
864763Mitochondrial Fusion · compound_name
MolClass ID
45028
InChIKey
AJQQANMDVBMWRE-UHFFFAOYSA-N
Canonical SMILES
CC3=CC=4OC(N)=C(C#N)C2(C(=O)N(C(C)=O)c1ccccc12)C=4(C(=O)O3)
Standard InChI
InChI=1S/C19H13N3O5/c1-9-7-14-15(17(24)26-9)19(12(8-20)16(21)27-14)11-5-3-4-6-13(11)22(10(2)23)18(19)25/h3-7H,21H2,1-2H3
Stored Murcko scaffold
[N]1[CH]C2(C=COC=3C=CO[CH]C32)c4ccccc14

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
122.72 Ų
CDK 2.12 · 2026-08-19
Molecular weight
363.324 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.993
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 · 864763