Molecule card · MolClass #32556

24808525

24808525: 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: 24808525Antifungal Pump Inhibitors · compound_name
MolClass ID: 32556
InChIKey: JDTQJRVXTNCSJN-UHFFFAOYSA-N
Canonical SMILES: Nc1nc(cc(n1)Cl)Oc2ccc(cc2)Cl
Standard InChI: InChI=1S/C10H7Cl2N3O/c11-6-1-3-7(4-2-6)16-9-5-8(12)14-10(13)15-9/h1-5H,(H2,13,14,15)
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
47195280#27156
47194117#29921
24804559#29934
4263665#33629
17432063#47988
24814273#48416
17410391#51081

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 61.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 256.088 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.182; 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 · 24808525