Molecule card · MolClass #39404

17513157

17513157: 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: 17513157Mitochondrial Fusion · compound_name
MolClass ID: 39404
InChIKey: CEEOYVKWLOWJQL-UHFFFAOYSA-N
Canonical SMILES: CC(C)c1ccc(cc1)C4N2CC3(CN4(CC(C2)([N+](=O)[O-])C3(C)(C)))([N+](=O)[O-])
Standard InChI: InChI=1S/C19H26N4O4/c1-13(2)14-5-7-15(8-6-14)16-20-9-18(22(24)25)10-21(16)12-19(11-20,23(26)27)17(18,3)4/h5-8,13,16H,9-12H2,1-4H3
Stored Murcko scaffold: c1ccc(cc1)C2N3CC4CN2CC(C3)C4

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.

843768#30708
7968645#32124
864992#32125
852287#37884
861011#38258
24809455#38334
17514454#38755
850429#39438
7973343#42742
[O-][N+](=O)c1ccccc1C1N2CC3(C)CN1CC(C)(C2)C3#153521

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 374.435 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.215; 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 · 17513157