Structure of molecule 31240

Molecule card · MolClass #31240

24806216

24806216: 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
24806216Antifungal Pump Inhibitors · compound_name
24806216Mitochondrial Fusion · compound_name
MolClass ID
31240
InChIKey
BLNUXGSPMZOOGK-MFOYZWKCSA-N
Canonical SMILES
Cc1ccc[n+](c1)C(=C[C-](C#N)C#N)C(=O)c2ccc(cc2)Cl
Standard InChI
InChI=1S/C18H12ClN3O/c1-13-3-2-8-22(12-13)17(9-14(10-20)11-21)18(23)15-4-6-16(19)7-5-15/h2-9,12H,1H3/b17-9-
Stored Murcko scaffold
c1ccc(cc1)[CH][CH][n+]2ccccc2

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
68.53 Ų
CDK 2.12 · 2026-08-19
Molecular weight
321.761 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.607
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 · 24806216

  • Mitochondrial Fusion

    Dataset #19 · 24806216