Molecule card · MolClass #26667

22414588

22414588: 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: 22414588Antifungal Pump Inhibitors · compound_name
MolClass ID: 26667
InChIKey: CZBSHPURFSFINK-UHFFFAOYSA-N
Canonical SMILES: CC2Nc1nc(nc(O)c1N(C)C2(C))NC(=O)C(C)(C)C
Standard InChI: InChI=1S/C14H23N5O2/c1-7-8(2)19(6)9-10(15-7)16-13(17-11(9)20)18-12(21)14(3,4)5/h7-8H,1-6H3,(H3,15,16,17,18,20,21)
Stored Murcko scaffold: n1cnc2NCCNc2c1

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.

3199269#14914
ZINC06031693#23907
HMDB01216#23984
56323643#26085
22414639#26492

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 293.365 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.193; 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 · 22414588