Molecule card · MolClass #44908

14736954

14736954: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 14736954Mitochondrial Fusion · compound_name
MolClass ID: 44908
InChIKey: SHMZNOXQGMYZKM-WJDWOHSUSA-N
Canonical SMILES: O=C3NN(C(=O)C3(=Cc1cccn1c2ccc(c(c2)[N+](=O)[O-])Cl))c4ccccc4
Standard InChI: InChI=1S/C20H13ClN4O4/c21-17-9-8-15(12-18(17)25(28)29)23-10-4-7-14(23)11-16-19(26)22-24(20(16)27)13-5-2-1-3-6-13/h1-12H,(H,22,26)/b16-11-
Stored Murcko scaffold: c1ccc(cc1)N2[CH]C([CH]N2)=Cc3cccn3-c4ccccc4

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.

NS(=O)(=O)c1ccc(cc1)n1cccc1C=C1C(=O)NN(C1=O)c1ccccc1#151295

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 408.795 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.273; 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 · 14736954