Molecule card · MolClass #51888

14723512

14723512: 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: 14723512Mitochondrial Fusion · compound_name
MolClass ID: 51888
InChIKey: DLBGBJXPKUBMKV-QOCHGBHMSA-N
Canonical SMILES: CCCCN=C2C(=O)N(C)c4cccc3c(O)c1ccccc1c2c34
Standard InChI: InChI=1S/C21H20N2O2/c1-3-4-12-22-19-18-13-8-5-6-9-14(13)20(24)15-10-7-11-16(17(15)18)23(2)21(19)25/h5-11,24H,3-4,12H2,1-2H3/b22-19-
Stored Murcko scaffold: n1ccc2c3ccccc3cc4cccc1c42

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.

712714#10746
1982951#16048
848038#30477
49644536#32085
49677386#32794
24784499#32842
7971429#38085
24788160#39275
Cc1cc2c3ccccc3c(=O)c3ccc(N)c(n1)c32#151002
CNc1cc(c2nc(C)cc3c4ccccc4c(=O)c1c32)S(O)(=O)=O#151003

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 52.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 332.396 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.411; 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 · 14723512