Molecule card · MolClass #35097

17505331

17505331: 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: 17505331Antifungal Pump Inhibitors · compound_name
MolClass ID: 35097
InChIKey: BJGHGOIGNNWKOR-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)c2cc(O)n(n2)c3ccc(cc3)[N+](=O)[O-]
Standard InChI: InChI=1S/C16H13N3O4/c1-23-14-8-2-11(3-9-14)15-10-16(20)18(17-15)12-4-6-13(7-5-12)19(21)22/h2-10,20H,1H3
Stored Murcko scaffold: n1c(ccn1-c2ccccc2)-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.

1913594#12469
2061271#16078
2061317#17059
1186021#17995
4264043#30008
24831907#45588
24826682#47564
24831131#47975
24828629#48991
22403296#50218
17415897#50863
KM 04991#80518
SP 01076#81366
CC(C)c1ccc(cc1)c1nn(cc1C=NNC(N)=O)c1ccccc1#152653
COc1ccc(cc1)c1nn(cc1C=NNC(N)=O)c1ccccc1#153225
CCc1ccc(cc1)c1nn(cc1C=NO)c1ccccc1#153333

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 311.293 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.914; 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 · 17505331