Molecule card · MolClass #28679

26671106

26671106: 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: 26671106Antifungal Pump Inhibitors · compound_name
MolClass ID: 28679
InChIKey: WFBZVTNERBMNAV-UHFFFAOYSA-N
Canonical SMILES: Oc3cccnc3(NC(=O)c1c(O)nc2ccccc2(c1(O)))
Standard InChI: InChI=1S/C15H11N3O4/c19-10-6-3-7-16-13(10)18-15(22)11-12(20)8-4-1-2-5-9(8)17-14(11)21/h1-7,19H,(H,16,18,22)(H2,17,20,21)
Stored Murcko scaffold: n1ccccc1N[CH]c2cnc3ccccc3c2

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.

852091#27605
24807116#49399

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 297.266 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.369; 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 · 26671106