Molecule card · MolClass #39224

24780642

24780642: 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: 24780642Mitochondrial Fusion · compound_name
MolClass ID: 39224
InChIKey: YWRQMEUICARAFI-UHFFFAOYSA-N
Canonical SMILES: CCc1ccc2c(c1)C3(C(=O)N2(CC))(N(N=C(NC(C)=O)S3)C(C)=O)
Standard InChI: InChI=1S/C17H20N4O3S/c1-5-12-7-8-14-13(9-12)17(15(24)20(14)6-2)21(11(4)23)19-16(25-17)18-10(3)22/h7-9H,5-6H2,1-4H3,(H,18,19,22)
Stored Murcko scaffold: N=1[N]C2(SC1)[CH][N]c3ccccc32

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.

26659087#27267
17408580#39779
17403247#40625
24786898#40646
17504552#40703

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 360.432 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.764; 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 · 24780642