Structure of molecule 30220

Molecule card · MolClass #30220

17413530

17413530: 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
17413530Antifungal Pump Inhibitors · compound_name
MolClass ID
30220
InChIKey
XKNMHYBWPOWHGN-UHFFFAOYSA-N
Canonical SMILES
COc2ccccc2(CC(=N)NOC(=O)c1ccc(C)c(c1)[N+](=O)[O-])
Standard InChI
InChI=1S/C17H17N3O5/c1-11-7-8-13(9-14(11)20(22)23)17(21)25-19-16(18)10-12-5-3-4-6-15(12)24-2/h3-9H,10H2,1-2H3,(H2,18,19)
Stored Murcko scaffold
O([CH]c1ccccc1)N[CH]Cc2ccccc2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
114.55 Ų
CDK 2.12 · 2026-08-19
Molecular weight
343.335 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.79
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 · 17413530