Molecule card · MolClass #28744

17431874

17431874: 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: 17431874Antifungal Pump Inhibitors · compound_name
MolClass ID: 28744
InChIKey: MVYJADFDXIEEIL-LZYBPNLTSA-N
Canonical SMILES: Oc3ccc(cc3(N=Cc2c(O)c1ccccc1s2))[N+](=O)[O-]
Standard InChI: InChI=1S/C15H10N2O4S/c18-12-6-5-9(17(20)21)7-11(12)16-8-14-15(19)10-3-1-2-4-13(10)22-14/h1-8,18-19H/b16-8+
Stored Murcko scaffold: N(=Cc1sc2ccccc2c1)c3ccccc3

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.

857518#29447
17512192#42006
24783813#42716
24796396#49507

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 314.318 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.181; 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 · 17431874