Molecule card · MolClass #38017

865277

865277: 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: 865277Mitochondrial Fusion · compound_name
MolClass ID: 38017
InChIKey: YNMVLODCFQMDAI-UHFFFAOYSA-N
Canonical SMILES: CC(C)c1ccc(cc1)C3CC(=O)N4CN(Cc2ccco2)CSC4(=C3(C#N))
Standard InChI: InChI=1S/C22H23N3O2S/c1-15(2)16-5-7-17(8-6-16)19-10-21(26)25-13-24(12-18-4-3-9-27-18)14-28-22(25)20(19)11-23/h3-9,15,19H,10,12-14H2,1-2H3
Stored Murcko scaffold: o1cccc1CN2CSC3=CC(c4ccccc4)C[CH]N3C2

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.

7964581#37021
864886#37130
864997#37144
865338#37524

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 393.504 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.827; 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 · 865277