Structure of molecule 46094

Molecule card · MolClass #46094

24789806

24789806: 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
24789806Mitochondrial Fusion · compound_name
MolClass ID
46094
InChIKey
HLLGIHOHYYUOEV-UHFFFAOYSA-N
Canonical SMILES
O=C(O)c5cccc2c5(NC(c1cccc(c1)[N+](=O)[O-])C3CC(C(C23)Cl)Sc4ccccc4[N+](=O)[O-])
Standard InChI
InChI=1S/C25H20ClN3O6S/c26-22-20(36-19-10-2-1-9-18(19)29(34)35)12-17-21(22)15-7-4-8-16(25(30)31)24(15)27-23(17)13-5-3-6-14(11-13)28(32)33/h1-11,17,20-23,27H,12H2,(H,30,31)
Stored Murcko scaffold
S(c1ccccc1)C2CC3c4ccccc4NC(c5ccccc5)C3C2

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
3
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
160.91 Ų
CDK 2.12 · 2026-08-19
Molecular weight
525.963 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.407
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 · 24789806