Molecule card · MolClass #41338

862911

862911: 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: 862911Mitochondrial Fusion · compound_name
MolClass ID: 41338
InChIKey: MVIZQVBDUVVXQS-UHFFFAOYSA-N
Canonical SMILES: CCC(C)n2c3nc4ccccc4(nc3(nc2(c1cccs1)))
Standard InChI: InChI=1S/C17H16N4S/c1-3-11(2)21-16(14-9-6-10-22-14)20-15-17(21)19-13-8-5-4-7-12(13)18-15/h4-11H,3H2,1-2H3
Stored Murcko scaffold: n1c2nc([nH]c2nc3ccccc13)-c4sccc4

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.

664350#10863
14741006#33178

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: 71.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 308.402 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.273; 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 · 862911