Molecule card · MolClass #37818

14727869

14727869: 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: 14727869Mitochondrial Fusion · compound_name
MolClass ID: 37818
InChIKey: KOPPNJUZEQMEHA-UHFFFAOYSA-N
Canonical SMILES: CC(C)CSc3nc1c(O)nnc(O)c1n3(Cc2ccccc2)
Standard InChI: InChI=1S/C16H18N4O2S/c1-10(2)9-23-16-17-12-13(15(22)19-18-14(12)21)20(16)8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,18,21)(H,19,22)
Stored Murcko scaffold: n1ncc2c(ncn2Cc3ccccc3)c1

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.

49646159#27704
14727557#33897
14727621#38229

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 330.406 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.658; 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 · 14727869