Molecule card · MolClass #28170

4251034

4251034: 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: 4251034Antifungal Pump Inhibitors · compound_name
MolClass ID: 28170
InChIKey: WFPZEZNRUPZXCV-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(c(C)c1)N3C(N)=NC(N)=NC23(CCCC2)
Standard InChI: InChI=1S/C15H21N5/c1-10-5-6-12(11(2)9-10)20-14(17)18-13(16)19-15(20)7-3-4-8-15/h5-6,9H,3-4,7-8H2,1-2H3,(H4,16,17,18,19)
Stored Murcko scaffold: N=1C=NC2(N(C1)c3ccccc3)CCCC2

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.

4248958#38199
CN(C)c1ccc(cc1)N1C(N)=NC(N)=NC21CCCC2#151471

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 80 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 271.361 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.551; 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 · 4251034