Molecule card · MolClass #17829

1910051

1910051: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 14732807Mitochondrial Fusion · compound_name
MolClass ID: 17829
InChIKey: SCDMKUOHAGORJT-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c1cnc(nc1Sc2cc(ccc2Cl)Cl)SC
Standard InChI: InChI=1S/C14H12Cl2N2O2S2/c1-3-20-13(19)9-7-17-14(21-2)18-12(9)22-11-6-8(15)4-5-10(11)16/h4-7H,3H2,1-2H3
Stored Murcko scaffold: n1cnc(Sc2ccccc2)cc1

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.

1912307#17302
14733332#32229
17410385#32939
17515089#46203
17505859#48547
14729888#51756

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 375.296 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.447; 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.

Auto-fluorescence Prediction
Dataset #13 · 1910051
Mitochondrial Fusion
Dataset #19 · 14732807