Molecule card · MolClass #50367

17515041

17515041: 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: 17515041Mitochondrial Fusion · compound_name
MolClass ID: 50367
InChIKey: RLRGTTLJIJLKIF-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)NC(NNC(=O)COc2ccc(cc2Cl)Cl)=S
Standard InChI: InChI=1S/C16H15Cl2N3O2S/c1-10-3-2-4-12(7-10)19-16(24)21-20-15(22)9-23-14-6-5-11(17)8-13(14)18/h2-8H,9H2,1H3,(H,20,22)(H2,19,21,24)
Stored Murcko scaffold: O(c1ccccc1)C[CH]NN[CH]Nc2ccccc2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 384.282 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.755; 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 · 17515041