Molecule card · MolClass #45090

843922

843922: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 843922Mitochondrial Fusion · compound_name
MolClass ID: 45090
InChIKey: LDKVGSIOGNQQRN-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(C)c3c(c1)c(C)cc2nnc(n23)SCC(=O)NCc4ccco4
Standard InChI: InChI=1S/C20H20N4O2S/c1-12-7-14(3)19-16(8-12)13(2)9-17-22-23-20(24(17)19)27-11-18(25)21-10-15-5-4-6-26-15/h4-9H,10-11H2,1-3H3,(H,21,25)
Stored Murcko scaffold: n1nc2ccc3ccccc3n2c1SC[CH]NCc4occc4

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.

845562#43321
843987#43859

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 380.465 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.296; 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 · 843922