Molecule card · MolClass #44597

7969721

7969721: 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: 7969721Mitochondrial Fusion · compound_name
MolClass ID: 44597
InChIKey: JSZTYNSVTXTYHG-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(CC(=O)c3c(C1)nc(NC(=O)C2CC2)s3)
Standard InChI: InChI=1S/C13H16N2O2S/c1-13(2)5-8-10(9(16)6-13)18-12(14-8)15-11(17)7-3-4-7/h7H,3-6H2,1-2H3,(H,14,15,17)
Stored Murcko scaffold: n1c(sc2[CH]CCCc12)N[CH]C3CC3

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.

No other molecules currently have this stored scaffold.

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 264.345 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.005; 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 · 7969721