Structure of molecule 43673

Molecule card · MolClass #43673

24797869

24797869: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
24797869Mitochondrial Fusion · compound_name
MolClass ID
43673
InChIKey
NFTNSCZJHKDJFB-UHFFFAOYSA-N
Canonical SMILES
CC(C(=O)NC2=C(C)N(C)N(c1ccccc1)C2(=O))N(c3ccccc3)S(C)(=O)=O
Standard InChI
InChI=1S/C21H24N4O4S/c1-15-19(21(27)24(23(15)3)17-11-7-5-8-12-17)22-20(26)16(2)25(30(4,28)29)18-13-9-6-10-14-18/h5-14,16H,1-4H3,(H,22,26)
Stored Murcko scaffold
c1ccc(cc1)NC[CH]NC2=CNN([CH]2)c3ccccc3

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
98.41 Ų
CDK 2.12 · 2026-08-19
Molecular weight
428.507 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.142
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 · 24797869