Molecule card · MolClass #39875

14740278

14740278: 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: 14740278Mitochondrial Fusion · compound_name
MolClass ID: 39875
InChIKey: UZQRJFULWWCONO-UHFFFAOYSA-N
Canonical SMILES: COC(=O)CC2C(=Nc1cccc(C)c1)NC(=O)S2
Standard InChI: InChI=1S/C13H14N2O3S/c1-8-4-3-5-9(6-8)14-12-10(7-11(16)18-2)19-13(17)15-12/h3-6,10H,7H2,1-2H3,(H,14,15,17)
Stored Murcko scaffold: N(c1ccccc1)=C2N[CH]SC2

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.

4250847#42286
24816232#44745

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 278.328 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.119; 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 · 14740278