Structure of molecule 41896

Molecule card · MolClass #41896

4254800

4254800: 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
4254800Mitochondrial Fusion · compound_name
MolClass ID
41896
InChIKey
NYBYQTBEWOAVIC-UHFFFAOYSA-N
Canonical SMILES
CC4=C(NC(=O)C1CC(=NO1)c2c(F)cccc2Cl)C(=O)N(c3ccccc3)N4(C)
Standard InChI
InChI=1S/C21H18ClFN4O3/c1-12-19(21(29)27(26(12)2)13-7-4-3-5-8-13)24-20(28)17-11-16(25-30-17)18-14(22)9-6-10-15(18)23/h3-10,17H,11H2,1-2H3,(H,24,28)
Stored Murcko scaffold
N=1OC([CH]NC2=CNN([CH]2)c3ccccc3)CC1c4ccccc4

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
74.24 Ų
CDK 2.12 · 2026-08-19
Molecular weight
428.845 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.034
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 · 4254800