Structure of molecule 51242

Molecule card · MolClass #51242

17386589

17386589: 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
17386589Mitochondrial Fusion · compound_name
MolClass ID
51242
InChIKey
GQJVWWHRTDUBRI-UHFFFAOYSA-N
Canonical SMILES
Cc5nn(Cc1ccc(cc1Cl)Cl)c(C)c5(NC(=O)NC34(CC2CC(CC(C2)C3)C4))
Standard InChI
InChI=1S/C23H28Cl2N4O/c1-13-21(14(2)29(28-13)12-18-3-4-19(24)8-20(18)25)26-22(30)27-23-9-15-5-16(10-23)7-17(6-15)11-23/h3-4,8,15-17H,5-7,9-12H2,1-2H3,(H2,26,27,30)
Stored Murcko scaffold
n1cc(cn1Cc2ccccc2)N[CH]NC34CC5CC(CC(C5)C3)C4

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
58.95 Ų
CDK 2.12 · 2026-08-19
Molecular weight
447.401 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.065
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 · 17386589