Molecule card · MolClass #33081

49673900

49673900: 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: 49673900Antifungal Pump Inhibitors · compound_name
MolClass ID: 33081
InChIKey: ZHTVPRDGXGHHTR-UHFFFAOYSA-N
Canonical SMILES: CC(C(N)=O)N3C(=O)NC2(CCCc1ccccc12)(C3(=O))
Standard InChI: InChI=1S/C15H17N3O3/c1-9(12(16)19)18-13(20)15(17-14(18)21)8-4-6-10-5-2-3-7-11(10)15/h2-3,5,7,9H,4,6,8H2,1H3,(H2,16,19)(H,17,21)
Stored Murcko scaffold: [N]1[CH]NC2([CH]1)c3ccccc3CCC2

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: 6; 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: 92.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 287.314 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.872; 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 · 49673900