Molecule card · MolClass #39972

17511089

17511089: 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: 17511089Mitochondrial Fusion · compound_name
MolClass ID: 39972
InChIKey: ZBTUOHUYHKWSMH-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)C(=O)c1c(C)c(c(C)nc1Cl)[N+](=O)[O-]
Standard InChI: InChI=1S/C12H16ClN3O3/c1-5-15(6-2)12(17)9-7(3)10(16(18)19)8(4)14-11(9)13/h5-6H2,1-4H3
Stored Murcko scaffold: n1ccccc1

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.

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 285.727 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.307; 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 · 17511089