Structure of molecule 12790

Molecule card · MolClass #12790

1497482

1497482: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
24805484Antifungal Pump Inhibitors · compound_name
24805484Mitochondrial Fusion · compound_name
MolClass ID
12790
InChIKey
MLCQNZQXVSPVEE-UHFFFAOYSA-N
Canonical SMILES
CN2c3ccccc3(Oc1nnc(cc12)Cl)
Standard InChI
InChI=1S/C11H8ClN3O/c1-15-7-4-2-3-5-9(7)16-11-8(15)6-10(12)13-14-11/h2-6H,1H3
Stored Murcko scaffold
n1nc2Oc3ccccc3Nc2cc1

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
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
38.25 Ų
CDK 2.12 · 2026-08-19
Molecular weight
233.654 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.733
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.

  • Xenopus Actin Polymerization

    Dataset #12 · 1497482

  • Antifungal Pump Inhibitors

    Dataset #18 · 24805484

  • Mitochondrial Fusion

    Dataset #19 · 24805484