Molecule card · MolClass #33475

26658952

26658952: 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: 26658952Antifungal Pump Inhibitors · compound_name
MolClass ID: 33475
InChIKey: YEAVCSXDXJLSMA-UHFFFAOYSA-N
Canonical SMILES: CN(C)c1nc(nc(n1)N(C)C)Nn2cnnc2
Standard InChI: InChI=1S/C9H15N9/c1-16(2)8-12-7(13-9(14-8)17(3)4)15-18-5-10-11-6-18/h5-6H,1-4H3,(H,12,13,14,15)
Stored Murcko scaffold: n1ncn(c1)Nc2ncncn2

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.

7973102#26032
856324#27972
24803484#41107
848374#47292

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 249.276 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.831; 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 · 26658952