Molecule card · MolClass #34824

22414089

22414089: 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: 22414089Antifungal Pump Inhibitors · compound_name
MolClass ID: 34824
InChIKey: IZAUGQNVFPDUGQ-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c1ccc(N)c(c1)NC=C2C(=O)CC(C)(C)CC2(=O)
Standard InChI: InChI=1S/C17H20N2O4/c1-17(2)7-14(20)11(15(21)8-17)9-19-13-6-10(16(22)23-3)4-5-12(13)18/h4-6,9,19H,7-8,18H2,1-3H3
Stored Murcko scaffold: c1ccc(cc1)NC=C2[CH]CCC[CH]2

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.

1918337#17992
CSc1cccc(NC=C2C(=O)CC(C)(C)CC2=O)c1#152181
CC1(C)CC(=O)C(=CNc2ccccc2F)C(=O)C1#152240

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 316.352 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.591; 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 · 22414089