Molecule card · MolClass #31959

49665389

49665389: 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: 49665389Antifungal Pump Inhibitors · compound_name
MolClass ID: 31959
InChIKey: AWBPXODYFTUSHX-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1)NC(=N)Nc2nc(C)c(C)c(O)n2
Standard InChI: InChI=1S/C15H19N5O2/c1-4-22-12-7-5-11(6-8-12)18-14(16)20-15-17-10(3)9(2)13(21)19-15/h5-8H,4H2,1-3H3,(H4,16,17,18,19,20,21)
Stored Murcko scaffold: n1cccnc1N[CH]Nc2ccccc2

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.

1948715#15514
1942977#18078
24781048#31274
17403511#32133
24805516#33710

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 301.344 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.048; 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 · 49665389