Molecule card · MolClass #39300

14742533

14742533: 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: 14742533Mitochondrial Fusion · compound_name
MolClass ID: 39300
InChIKey: VXQPNZLSNCSYGA-RVFDUHQHSA-N
Canonical SMILES: CCOC(=O)C=C2C(=O)N(c1ccccc1)C(=C(C#N)C(=O)NC)S2
Standard InChI: InChI=1S/C17H15N3O4S/c1-3-24-14(21)9-13-16(23)20(11-7-5-4-6-8-11)17(25-13)12(10-18)15(22)19-2/h4-9H,3H2,1-2H3,(H,19,22)/b13-9-,17-12+
Stored Murcko scaffold: S1[CH][CH]N([CH]1)c2ccccc2

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.

14741964#39746
860349#41664
860305#42955

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 357.385 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.22; 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 · 14742533