Molecule card · MolClass #33811

49675126

49675126: 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: 49675126Antifungal Pump Inhibitors · compound_name
MolClass ID: 33811
InChIKey: NBOYLTPDVCNZTK-UHFFFAOYSA-N
Canonical SMILES: CC(=O)CN3C(=O)NC(c1ccccc1)(c2ccccc2)C3(=O)
Standard InChI: InChI=1S/C18H16N2O3/c1-13(21)12-20-16(22)18(19-17(20)23,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11H,12H2,1H3,(H,19,23)
Stored Murcko scaffold: [N]1[CH]NC([CH]1)(c2ccccc2)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.

49672343#30590
24832774#47993

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 308.332 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.442; 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 · 49675126