Molecule card · MolClass #34264

49732085

49732085: 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: 49732085Antifungal Pump Inhibitors · compound_name
MolClass ID: 34264
InChIKey: WOQICWUQTXWZGR-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)c1ccc(cc1)n3ncc2C(CCCc23)NC(=O)c4cnccn4
Standard InChI: InChI=1S/C22H25N5O/c1-22(2,3)15-7-9-16(10-8-15)27-20-6-4-5-18(17(20)13-25-27)26-21(28)19-14-23-11-12-24-19/h7-14,18H,4-6H2,1-3H3,(H,26,28)
Stored Murcko scaffold: n1ccnc(c1)[CH]NC2c3cnn(-c4ccccc4)c3CCC2

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.

49718881#34300
24799298#46793

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 72.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 375.468 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.586; 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 · 49732085