Molecule card · MolClass #39971

14729551

14729551: 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: 14729551Mitochondrial Fusion · compound_name
MolClass ID: 39971
InChIKey: RSTZYVARHZPVNF-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(nn1)Oc2nc(C)cc(n2)OC
Standard InChI: InChI=1S/C12H14N4O3/c1-4-18-9-5-6-10(16-15-9)19-12-13-8(2)7-11(14-12)17-3/h5-7H,4H2,1-3H3
Stored Murcko scaffold: n1nc(Oc2ncccn2)ccc1

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.

4259206#27701
858578#36759
859767#45468

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 79.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 262.265 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.608; 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 · 14729551