Molecule card · MolClass #33030

24812765

24812765: 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: 24812765Antifungal Pump Inhibitors · compound_name
MolClass ID: 33030
InChIKey: BHSOHTBZIYCWHG-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c1cnc2c(cnn2(c1(C)))c3ccccc3
Standard InChI: InChI=1S/C16H15N3O2/c1-3-21-16(20)13-9-17-15-14(10-18-19(15)11(13)2)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3
Stored Murcko scaffold: n1cccn2ncc(-c3ccccc3)c12

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.

2061924#16293
3026610#16911
49668773#31684
24805960#32745
14741748#51479
CCN(CC)CCNC1=CC(C)=Nc2n1nc(C)c2c1ccc(Cl)cc1#151731

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 281.31 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.071; 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 · 24812765