Structure of molecule 43146

Molecule card · MolClass #43146

7969382

7969382: 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
7969382Mitochondrial Fusion · compound_name
MolClass ID
43146
InChIKey
NROJJQWVTKSGGL-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(c(c1)OC)C3C(=C(C)Nc2ncnn23)C(=O)Nc4ccccn4
Standard InChI
InChI=1S/C20H20N6O3/c1-12-17(19(27)25-16-6-4-5-9-21-16)18(26-20(24-12)22-11-23-26)14-8-7-13(28-2)10-15(14)29-3/h4-11,18H,1-3H3,(H,21,25,27)(H,22,23,24)
Stored Murcko scaffold
n1cnn2c1NC=C([CH]Nc3ncccc3)C2c4ccccc4

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
6
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
103.19 Ų
CDK 2.12 · 2026-08-19
Molecular weight
392.412 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.839
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 · 7969382