Molecule card · MolClass #41767

24796314

24796314: 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: 24796314Mitochondrial Fusion · compound_name
MolClass ID: 41767
InChIKey: VWORYYBFRUREMW-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1(OC))C3NC(=O)C(C#N)=C(N3(c2ccccc2))S
Standard InChI: InChI=1S/C19H17N3O3S/c1-24-15-9-8-12(10-16(15)25-2)17-21-18(23)14(11-20)19(26)22(17)13-6-4-3-5-7-13/h3-10,17,26H,1-2H3,(H,21,23)
Stored Murcko scaffold: c1ccc(cc1)N2C=C[CH]NC2c3ccccc3

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.

14722247#43616
24806538#44223
24806436#44282
14727195#44960

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 113.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 367.423 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.297; 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 · 24796314