Molecule card · MolClass #33776

24809769

24809769: 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: 24809769Antifungal Pump Inhibitors · compound_name
MolClass ID: 33776
InChIKey: NXZXRPKKYIPBNO-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(C)c2nc(nc(C)c2(c1))NC3=NC(C)=CC(C)(C)N3
Standard InChI: InChI=1S/C18H23N5/c1-10-7-11(2)15-14(8-10)13(4)20-16(21-15)22-17-19-12(3)9-18(5,6)23-17/h7-9H,1-6H3,(H2,19,20,21,22,23)
Stored Murcko scaffold: N=1C=CCNC1Nc2ncc3ccccc3n2

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.

No other molecules currently have this stored scaffold.

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 309.409 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.403; 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 · 24809769