Molecule card · MolClass #33309

49679976

49679976: 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: 49679976Antifungal Pump Inhibitors · compound_name
MolClass ID: 33309
InChIKey: NLZFHSVWGQTEIB-UHFFFAOYSA-N
Canonical SMILES: COCCn3cnc2c3(C(=O)N(CC(=O)O)C(=O)N2(Cc1ccccc1))
Standard InChI: InChI=1S/C17H18N4O5/c1-26-8-7-19-11-18-15-14(19)16(24)21(10-13(22)23)17(25)20(15)9-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,22,23)
Stored Murcko scaffold: [N]1[CH]c2[nH]cnc2N([CH]1)Cc3ccccc3

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.

24830953#37763
17517460#40130
24836794#43395
24826557#46418

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 358.349 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.749; 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 · 49679976