Structure of molecule 42961

Molecule card · MolClass #42961

24790546

24790546: 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
24790546Mitochondrial Fusion · compound_name
MolClass ID
42961
InChIKey
HWBCZYZSSUTNHZ-UHFFFAOYSA-N
Canonical SMILES
CC=3Nc1ncnn1C(c2cccnc2)C=3C(=O)Nc4ccccc4
Standard InChI
InChI=1S/C18H16N6O/c1-12-15(17(25)23-14-7-3-2-4-8-14)16(13-6-5-9-19-10-13)24-18(22-12)20-11-21-24/h2-11,16H,1H3,(H,23,25)(H,20,21,22)
Stored Murcko scaffold
n1cccc(c1)C2C([CH]Nc3ccccc3)=CNc4ncnn42

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
84.73 Ų
CDK 2.12 · 2026-08-19
Molecular weight
332.36 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.281
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 · 24790546