Structure of molecule 37013

Molecule card · MolClass #37013

22412380

22412380: 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
22412380Mitochondrial Fusion · compound_name
MolClass ID
37013
InChIKey
BZXMXJACPBIIGF-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)c4c(C(C)=O)c(C)nc3c4(c2N=CN(N)C(=N)c2s3)
Standard InChI
InChI=1S/C19H17N5O2S/c1-9-13(10(2)25)14(11-4-6-12(26-3)7-5-11)15-16-17(27-19(15)23-9)18(20)24(21)8-22-16/h4-8,20H,21H2,1-3H3
Stored Murcko scaffold
n1ccc(-c2ccccc2)c3c1sc4[CH]NC=Nc43

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
132.9 Ų
CDK 2.12 · 2026-08-19
Molecular weight
379.437 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.542
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 · 22412380