Molecule card · MolClass #47996

24815007

24815007: 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: 24815007Mitochondrial Fusion · compound_name
MolClass ID: 47996
InChIKey: NITSLLJSCFDSNQ-UHFFFAOYSA-N
Canonical SMILES: CCc1c(C)nn(c1(O))c2nc(cs2)c3ccccc3
Standard InChI: InChI=1S/C15H15N3OS/c1-3-12-10(2)17-18(14(12)19)15-16-13(9-20-15)11-7-5-4-6-8-11/h4-9,19H,3H2,1-2H3
Stored Murcko scaffold: n1cccn1-c2nc(cs2)-c3ccccc3

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.

829964#10665
1908158#16154
1909017#16973
22414366#27762
24820108#28052
47194128#29134
17411475#40691
17411134#40694

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 285.366 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.911; 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 · 24815007