Molecule card · MolClass #28276

26664369

26664369: 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: 26664369Antifungal Pump Inhibitors · compound_name
MolClass ID: 28276
InChIKey: QVMHVEUWLMIDFT-UHFFFAOYSA-N
Canonical SMILES: CCOc1nc(OCC)c2cnn(C)c2(n1)
Standard InChI: InChI=1S/C10H14N4O2/c1-4-15-9-7-6-11-14(3)8(7)12-10(13-9)16-5-2/h6H,4-5H2,1-3H3
Stored Murcko scaffold: n1cnc2[nH]ncc2c1

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.

LOPAC 00566#68
133762-78-4#2949
315-30-0#6392
17406762#27183
24816098#31621
24815896#38281
3716147#39898
24823121#47297

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 62.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 222.244 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.52; 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 · 26664369