Molecule card · MolClass #44602

864803

864803: 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: 864803Mitochondrial Fusion · compound_name
MolClass ID: 44602
InChIKey: CRCULXSPQDQITI-UHFFFAOYSA-N
Canonical SMILES: c1cc(c(cc1Cl)Cl)c3nn2cnnc2s3
Standard InChI: InChI=1S/C9H4Cl2N4S/c10-5-1-2-6(7(11)3-5)8-14-15-4-12-13-9(15)16-8/h1-4H
Stored Murcko scaffold: n1nc2sc(nn2c1)-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.

3027125#14972
864817#31273
4262145#36991
7965304#39134
845708#40226
7965739#41373
865820#48278

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 271.127 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.359; 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 · 864803