Molecule card · MolClass #32049

47203090

47203090: 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: 47203090Antifungal Pump Inhibitors · compound_name
MolClass ID: 32049
InChIKey: ZNKZJFNZLZIBKB-UHFFFAOYSA-N
Canonical SMILES: N#CC(C#N)=CN=C1C=CN(C=C1)Cc2ccc(cc2Cl)Cl
Standard InChI: InChI=1S/C16H10Cl2N4/c17-14-2-1-13(16(18)7-14)11-22-5-3-15(4-6-22)21-10-12(8-19)9-20/h1-7,10H,11H2
Stored Murcko scaffold: c1ccc(cc1)CN2C=C[CH]C=C2

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.

49672184#33775
4265777#46422
COC(=O)C1=CN(Cc2ccc(cc2)C(F)(F)F)C=C(F)C1=O#154509

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 329.184 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.046; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 47203090