Molecule card · MolClass #41201

4248499

4248499: 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: 4248499Mitochondrial Fusion · compound_name
MolClass ID: 41201
InChIKey: XSYXZXJLVAHLEA-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)NC(=O)C3=CN=C2N(CCS2)C3(=O)
Standard InChI: InChI=1S/C14H13N3O2S/c1-9-3-2-4-10(7-9)16-12(18)11-8-15-14-17(13(11)19)5-6-20-14/h2-4,7-8H,5-6H2,1H3,(H,16,18)
Stored Murcko scaffold: N=1C=C([CH]Nc2ccccc2)[CH]N3C1SCC3

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.

7970368#41312
4242101#41413
7969921#42509
7971648#42521
7971780#45538
4241372#48406

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 87.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 287.339 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.975; 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 · 4248499