Molecule card · MolClass #50708

17504225

17504225: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 17504225Mitochondrial Fusion · compound_name
MolClass ID: 50708
InChIKey: HLENLTJCZLVGMX-UHFFFAOYSA-N
Canonical SMILES: CCCCSc3nnc(c1ccc(C)cc1)c2ccccc23
Standard InChI: InChI=1S/C19H20N2S/c1-3-4-13-22-19-17-8-6-5-7-16(17)18(20-21-19)15-11-9-14(2)10-12-15/h5-12H,3-4,13H2,1-2H3
Stored Murcko scaffold: n1nc(-c2ccccc2)c3ccccc3c1

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.

1721115#16165
49679437#28914
4256390#30237
24807811#32473
14722464#48654
24782553#49825
17433125#50752
860311#52375

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 51.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 308.442 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.788; 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 · 17504225