Molecule card · MolClass #31546

842945

842945: 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: 842945Antifungal Pump Inhibitors · compound_name
MolClass ID: 31546
InChIKey: DMPCYYZGBHNVTQ-UHFFFAOYSA-N
Canonical SMILES: CC1=CC(=O)N(CC=C(Cl)Cl)c2ccccc12
Standard InChI: InChI=1S/C13H11Cl2NO/c1-9-8-13(17)16(7-6-12(14)15)11-5-3-2-4-10(9)11/h2-6,8H,7H2,1H3
Stored Murcko scaffold: n1cccc2ccccc12

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.

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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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 20.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 268.139 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.485; 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 · 842945