Molecule card · MolClass #35995

17514456

17514456: 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: 17514456Mitochondrial Fusion · compound_name
MolClass ID: 35995
InChIKey: OVAVAXJBIFQPCK-UHFFFAOYSA-N
Canonical SMILES: CCCCN2C=Nc3c1cc4CSC(C)(C)Cc4(nc1sc3(C2(=O)))
Standard InChI: InChI=1S/C18H21N3OS2/c1-4-5-6-21-10-19-14-12-7-11-9-23-18(2,3)8-13(11)20-16(12)24-15(14)17(21)22/h7,10H,4-6,8-9H2,1-3H3
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
17514672#36181

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 359.512 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.873; 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 · 17514456