Molecule card · MolClass #41807

14727753

14727753: 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: 14727753Mitochondrial Fusion · compound_name
MolClass ID: 41807
InChIKey: LDACRTGBIXQUOU-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)Cc1c(O)ccc2c1n(c(C)c2[N+](=O)[O-])c3ccc(cc3)OC
Standard InChI: InChI=1S/C21H25N3O4/c1-5-22(6-2)13-18-19(25)12-11-17-20(24(26)27)14(3)23(21(17)18)15-7-9-16(28-4)10-8-15/h7-12,25H,5-6,13H2,1-4H3
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
14741937#41604
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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 383.442 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.604; 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 · 14727753