Molecule card · MolClass #44273

14737658

14737658: 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: 14737658Mitochondrial Fusion · compound_name
MolClass ID: 44273
InChIKey: CZARHPMRGQWROL-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CC(=O)CSc1nc(O)c3c(n1)N(c2ccc(cc2)OCC)C(=S)S3
Standard InChI: InChI=1S/C19H19N3O5S3/c1-3-26-13-7-5-11(6-8-13)22-16-15(30-19(22)28)17(25)21-18(20-16)29-10-12(23)9-14(24)27-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,20,21,25)
Stored Murcko scaffold: n1cnc2c(S[CH]N2c3ccccc3)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.

1984372#15551
7973928#36390
14737659#41483
14732811#44971
24813871#45097
24813872#47718

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 184.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 465.57 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.818; 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 · 14737658