Molecule card · MolClass #44569

3711264

3711264: 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: 3711264Mitochondrial Fusion · compound_name
MolClass ID: 44569
InChIKey: RMUUMCXJLIRYNU-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)C(=O)C(CO)(Oc1ccc(cc1)Cl)n2cncn2
Standard InChI: InChI=1S/C15H18ClN3O3/c1-14(2,3)13(21)15(8-20,19-10-17-9-18-19)22-12-6-4-11(16)5-7-12/h4-7,9-10,20H,8H2,1-3H3
Stored Murcko scaffold: n1cnn(c1)COc2ccccc2

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.

856495#43878
CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1#156103

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 323.775 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.701; 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 · 3711264