Molecule card · MolClass #48567

17401457

17401457: 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: 17401457Mitochondrial Fusion · compound_name
MolClass ID: 48567
InChIKey: VRYFPFHGCPTRHR-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)c2nc(nc(n2)SC)C(Cl)Cl
Standard InChI: InChI=1S/C12H11Cl2N3S/c1-7-3-5-8(6-4-7)10-15-11(9(13)14)17-12(16-10)18-2/h3-6,9H,1-2H3
Stored Murcko scaffold: n1cnc(nc1)-c2ccccc2

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.

74374067#29900
22400420#41064
17386393#41073
17386344#45879
17508735#46250
22401892#48210
17507912#48475

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 300.208 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.162; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 17401457