Structure of molecule 44420

Molecule card · MolClass #44420

17504989

17504989: 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
17504989Mitochondrial Fusion · compound_name
MolClass ID
44420
InChIKey
ASWOFTLAFPKQAZ-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)C6c3c(ccc2ccccc23)OC=5N=Cn7nc(Cc4ccc(OC)c(c4)OC)nc7(C=56)
Standard InChI
InChI=1S/C32H26N4O4/c1-37-22-12-9-21(10-13-22)28-29-23-7-5-4-6-20(23)11-15-25(29)40-32-30(28)31-34-27(35-36(31)18-33-32)17-19-8-14-24(38-2)26(16-19)39-3/h4-16,18,28H,17H2,1-3H3
Stored Murcko scaffold
n1cn2nc(nc2c3c1Oc4ccc5ccccc5c4C3c6ccccc6)Cc7ccccc7

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
80 Ų
CDK 2.12 · 2026-08-19
Molecular weight
530.574 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.113
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 · 17504989