Molecule card · MolClass #41604

14741937

14741937: 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: 14741937Mitochondrial Fusion · compound_name
MolClass ID: 41604
InChIKey: ONEHBQPFNTXVHM-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)n3c(C)c(c2ccc(O)c(CN(C)C)c23)[N+](=O)[O-]
Standard InChI: InChI=1S/C19H21N3O4/c1-12-18(22(24)25)15-9-10-17(23)16(11-20(2)3)19(15)21(12)13-5-7-14(26-4)8-6-13/h5-10,23H,11H2,1-4H3
Stored Murcko scaffold: c1ccc(cc1)-n2ccc3ccccc32

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.

1411470#12498
1913824#12513
1915267#12720
26670883#28268
24805898#28535
17385981#32634
49649434#33039
14727753#41807
24819644#47739
[O-][N+](=O)c1c(C=CN(C)C)n(c2ccc(OC)cc2)c2c(CN(C)C)c(O)ccc21#151241
CCOC(=O)c1c(C)n(c2ccccc2)c2ccc(O)cc21#154342

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 355.388 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.758; 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 · 14741937