Molecule card · MolClass #28432

26664856

26664856: 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: 26664856Antifungal Pump Inhibitors · compound_name
MolClass ID: 28432
InChIKey: YJPGBNWVIDVAHH-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(C)c(c1)C2NC(=O)c3ccccc3(N2)
Standard InChI: InChI=1S/C16H16N2O/c1-10-7-8-11(2)13(9-10)15-17-14-6-4-3-5-12(14)16(19)18-15/h3-9,15,17H,1-2H3,(H,18,19)
Stored Murcko scaffold: c1ccc(cc1)C2N[CH]c3ccccc3N2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 252.312 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.687; 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 · 26664856