Structure of molecule 41629

Molecule card · MolClass #41629

4242947

4242947: 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
4242947Mitochondrial Fusion · compound_name
MolClass ID
41629
InChIKey
ZRIMOWZWXHAEJR-UHFFFAOYSA-N
Canonical SMILES
CC=3Nc1nc(nn1C(c2cccnc2)C=3(C(N)=O))c4cccc(c4)Cl
Standard InChI
InChI=1S/C18H15ClN6O/c1-10-14(16(20)26)15(12-5-3-7-21-9-12)25-18(22-10)23-17(24-25)11-4-2-6-13(19)8-11/h2-9,15H,1H3,(H2,20,26)(H,22,23,24)
Stored Murcko scaffold
n1cccc(c1)C2C=CNc3nc(nn32)-c4ccccc4

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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
98.72 Ų
CDK 2.12 · 2026-08-19
Molecular weight
366.805 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.083
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 · 4242947