Structure of molecule 50411

Molecule card · MolClass #50411

17512714

17512714: 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
17512714Mitochondrial Fusion · compound_name
MolClass ID
50411
InChIKey
BOZKDGCBYCTNAJ-FSJBWODESA-N
Canonical SMILES
Cc3cc(NN=Cc1ccc(cc1Cl)Cl)nc(NCc2ccccc2)n3
Standard InChI
InChI=1S/C19H17Cl2N5/c1-13-9-18(26-23-12-15-7-8-16(20)10-17(15)21)25-19(24-13)22-11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H2,22,24,25,26)/b23-12+
Stored Murcko scaffold
N(=Cc1ccccc1)Nc2nc(ncc2)NCc3ccccc3

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
5
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
62.2 Ų
CDK 2.12 · 2026-08-19
Molecular weight
386.278 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.419
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 · 17512714