Structure of molecule 27992

Molecule card · MolClass #27992

24810687

24810687: 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
24810687Antifungal Pump Inhibitors · compound_name
MolClass ID
27992
InChIKey
LLQANBYCBIAPTJ-UHFFFAOYSA-N
Canonical SMILES
Cc3cc(cc1c3(NC(=O)C1(O)N2CCOCC2))[N+](=O)[O-]
Standard InChI
InChI=1S/C13H15N3O5/c1-8-6-9(16(19)20)7-10-11(8)14-12(17)13(10,18)15-2-4-21-5-3-15/h6-7,18H,2-5H2,1H3,(H,14,17)
Stored Murcko scaffold
O1CCN(CC1)C2[CH]Nc3ccccc32

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
104.94 Ų
CDK 2.12 · 2026-08-19
Molecular weight
293.276 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.449
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 24810687