Structure of molecule 26072

Molecule card · MolClass #26072

17403061

17403061: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
17403061Antifungal Pump Inhibitors · compound_name
17403061Mitochondrial Fusion · compound_name
MolClass ID
26072
InChIKey
YGKIIOPVSTWANY-UHFFFAOYSA-N
Canonical SMILES
O=C2NN(c1cccc(c1)Cl)c3ncccc23
Standard InChI
InChI=1S/C12H8ClN3O/c13-8-3-1-4-9(7-8)16-11-10(12(17)15-16)5-2-6-14-11/h1-7H,(H,15,17)
Stored Murcko scaffold
n1cccc2[CH]NN(c3ccccc3)c12

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
45.23 Ų
CDK 2.12 · 2026-08-19
Molecular weight
245.665 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.645
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.

  • Antifungal Pump Inhibitors

    Dataset #18 · 17403061

  • Mitochondrial Fusion

    Dataset #19 · 17403061