Molecule card · MolClass #30088

47195652

47195652: 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: 47195652Antifungal Pump Inhibitors · compound_name
MolClass ID: 30088
InChIKey: JPDYLZBRWKILII-UHFFFAOYSA-N
Canonical SMILES: CC(=O)NN(O)C2N(C)C(=O)N(Cc1ccccc1)C2(C)(C)
Standard InChI: InChI=1S/C15H22N4O3/c1-11(20)16-19(22)13-15(2,3)18(14(21)17(13)4)10-12-8-6-5-7-9-12/h5-9,13,22H,10H2,1-4H3,(H,16,20)
Stored Murcko scaffold: [N]1[CH]N(Cc2ccccc2)CC1

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.

14742016#40380
4251344#48488

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 306.361 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.976; 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 · 47195652