Molecule card · MolClass #34802

22415183

22415183: 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: 22415183Antifungal Pump Inhibitors · compound_name
MolClass ID: 34802
InChIKey: LJJHRLTYUYANBU-UHFFFAOYSA-N
Canonical SMILES: Cc2cc(c(OCCCn1ccnc1)c(c2)Br)Cl
Standard InChI: InChI=1S/C13H14BrClN2O/c1-10-7-11(14)13(12(15)8-10)18-6-2-4-17-5-3-16-9-17/h3,5,7-9H,2,4,6H2,1H3
Stored Murcko scaffold: n1ccn(c1)CCCOc2ccccc2

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.

1934221#17376
7974227#29461
22415204#49870
7973491#51978

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 27.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 329.62 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.208; 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 · 22415183