Structure of molecule 31509

Molecule card · MolClass #31509

24821801

24821801: 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
24821801Antifungal Pump Inhibitors · compound_name
24821801Mitochondrial Fusion · compound_name
MolClass ID
31509
InChIKey
IDGXVJGBTGEQGI-UHFFFAOYSA-N
Canonical SMILES
Cc1cc2ncc(cn2(n1))c3ccc(cc3)Cl
Standard InChI
InChI=1S/C13H10ClN3/c1-9-6-13-15-7-11(8-17(13)16-9)10-2-4-12(14)5-3-10/h2-8H,1H3
Stored Murcko scaffold
n1cc(cn2nccc12)-c3ccccc3

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
30.19 Ų
CDK 2.12 · 2026-08-19
Molecular weight
243.692 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.282
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 · 24821801

  • Mitochondrial Fusion

    Dataset #19 · 24821801