Molecule card · MolClass #33379

56314819

56314819: 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: 56314819Antifungal Pump Inhibitors · compound_name
MolClass ID: 33379
InChIKey: GJIIJBFLIATKLR-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1[N+](=O)[O-])C(=O)COC(=O)C2CC3CCCC(C2)C3(=O)
Standard InChI: InChI=1S/C19H21NO6/c1-11-5-6-12(9-16(11)20(24)25)17(21)10-26-19(23)15-7-13-3-2-4-14(8-15)18(13)22/h5-6,9,13-15H,2-4,7-8,10H2,1H3
Stored Murcko scaffold: O([CH]C1CC2[CH]C(CCC2)C1)C[CH]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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 359.374 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.376; 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 · 56314819