Molecule card · MolClass #36893

17504097

17504097: 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: 17504097Mitochondrial Fusion · compound_name
MolClass ID: 36893
InChIKey: MQWFHTXUIIRKSI-UHFFFAOYSA-N
Canonical SMILES: CCCC3N1CC2(CN3(CC(C1)([N+](=O)[O-])C2(C)(C)))([N+](=O)[O-])
Standard InChI: InChI=1S/C13H22N4O4/c1-4-5-10-14-6-12(16(18)19)7-15(10)9-13(8-14,17(20)21)11(12,2)3/h10H,4-9H2,1-3H3
Stored Murcko scaffold: N12CN3CC(C1)CC(C2)C3

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.

1783173#18416
26726308#28627
859338#29245

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: 298.339 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.384; 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 · 17504097