Molecule card · MolClass #29401

24823318

24823318: 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: 24823318Antifungal Pump Inhibitors · compound_name
MolClass ID: 29401
InChIKey: RTPYMKQNGACMPK-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(nc(n1)Cl)Oc2ccc(nn2)OCC(N)=O
Standard InChI: InChI=1S/C11H10ClN5O3/c1-6-4-10(15-11(12)14-6)20-9-3-2-8(16-17-9)19-5-7(13)18/h2-4H,5H2,1H3,(H2,13,18)
Stored Murcko scaffold: n1nc(Oc2ncncc2)ccc1

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.

3120095#14975
14726845#31301
24787741#37983
24810695#37992
24818337#40316

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 295.682 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.907; 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 · 24823318