Molecule card · MolClass #27156

47195280

47195280: 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: 47195280Antifungal Pump Inhibitors · compound_name
MolClass ID: 27156
InChIKey: ZXMAONLEGHQTMX-UHFFFAOYSA-N
Canonical SMILES: Fc2ccc(Oc1ccnc(n1)Cl)c(c2)Cl
Standard InChI: InChI=1S/C10H5Cl2FN2O/c11-7-5-6(13)1-2-8(7)16-9-3-4-14-10(12)15-9/h1-5H
Stored Murcko scaffold: n1cnc(Oc2ccccc2)cc1

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.

630125-99-4#3502
1908815#16288
1545-0140#24503
47194117#29921
24804559#29934
24808525#32556
4263665#33629
17432063#47988
24814273#48416
17410391#51081

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: 35.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 259.064 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.432; 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 · 47195280