Molecule card · MolClass #38751

17508732

17508732: 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: 17508732Mitochondrial Fusion · compound_name
MolClass ID: 38751
InChIKey: HLKVWOSDISGZTF-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(CC(=O)C5=C(C1)c3c(ccc2ncccc23)NC5(c4cccs4))
Standard InChI: InChI=1S/C22H20N2OS/c1-22(2)11-14-19-13-5-3-9-23-15(13)7-8-16(19)24-21(18-6-4-10-26-18)20(14)17(25)12-22/h3-10,21,24H,11-12H2,1-2H3
Stored Murcko scaffold: n1cccc2c1ccc3NC(c4sccc4)C=5[CH]CCCC5c32

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.

17409212#37605
17408106#38094
17407521#39802

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 360.474 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.514; 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 · 17508732