Molecule card · MolClass #32062

26728669

26728669: 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: 26728669Antifungal Pump Inhibitors · compound_name
MolClass ID: 32062
InChIKey: AJBWQWDJFIRUNT-UHFFFAOYSA-N
Canonical SMILES: CC(C)N2C=C(C(=N)NO)C(=O)N(Cc1ccccc1)C2(=O)
Standard InChI: InChI=1S/C15H18N4O3/c1-10(2)18-9-12(13(16)17-22)14(20)19(15(18)21)8-11-6-4-3-5-7-11/h3-7,9-10,22H,8H2,1-2H3,(H2,16,17)
Stored Murcko scaffold: [N]1C=C[CH]N([CH]1)Cc2ccccc2

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.

CC(C)N1C=C(C#N)C(=O)N(Cc2ccccc2)C1=O#154611

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 302.329 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.09; 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 · 26728669