Molecule card · MolClass #36181

17514672

17514672: 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: 17514672Mitochondrial Fusion · compound_name
MolClass ID: 36181
InChIKey: BFTMTYKOMDYUDQ-UHFFFAOYSA-N
Canonical SMILES: CCCCCN2C=Nc3c1cc4CSC(C)(C)Cc4(nc1sc3(C2(=O)))
Standard InChI: InChI=1S/C19H23N3OS2/c1-4-5-6-7-22-11-20-15-13-8-12-10-24-19(2,3)9-14(12)21-17(13)25-16(15)18(22)23/h8,11H,4-7,9-10H2,1-3H3
Stored Murcko scaffold: n1cnc2c(sc3nc4c(cc32)CSCC4)c1

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.

17413119#35860
17514456#35995

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 373.538 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.442; 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 · 17514672