Structure of molecule 31452

Molecule card · MolClass #31452

49669164

49669164: 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
49669164Antifungal Pump Inhibitors · compound_name
MolClass ID
31452
InChIKey
LBIIJNHUKQSKIJ-UHFFFAOYSA-N
Canonical SMILES
CC1C(=O)C(C)(C)C(=O)OC1c2ccc(cc2)[N+](=O)[O-]
Standard InChI
InChI=1S/C14H15NO5/c1-8-11(20-13(17)14(2,3)12(8)16)9-4-6-10(7-5-9)15(18)19/h4-8,11H,1-3H3
Stored Murcko scaffold
O1[CH]C[CH]CC1c2ccccc2

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
86.51 Ų
CDK 2.12 · 2026-08-19
Molecular weight
277.273 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.249
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 · 49669164