Molecule card · MolClass #39593

14720742

14720742: 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: 14720742Mitochondrial Fusion · compound_name
MolClass ID: 39593
InChIKey: WCYRKNHNKLUIHW-UHFFFAOYSA-N
Canonical SMILES: CC(C)c1ccc(cc1)C2NC(CS2)C(=O)O
Standard InChI: InChI=1S/C13H17NO2S/c1-8(2)9-3-5-10(6-4-9)12-14-11(7-17-12)13(15)16/h3-6,8,11-12,14H,7H2,1-2H3,(H,15,16)
Stored Murcko scaffold: S1CCNC1c2ccccc2

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.

1916980#12950
1922913#17436
860056#28945
4248846#31190
848675#31783
859005#33438
24815740#37472
24803819#37708
16953307#38439
24801749#38910
4252098#45761

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 251.346 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.93; 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 · 14720742