Molecule card · MolClass #30702

26731715

26731715: 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: 26731715Antifungal Pump Inhibitors · compound_name
MolClass ID: 30702
InChIKey: FCXQLOZOVDMZHS-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc2N=C(CC(=O)Nc2(c1(C)))c3ccccc3(O)
Standard InChI: InChI=1S/C17H16N2O2/c1-10-7-8-13-17(11(10)2)19-16(21)9-14(18-13)12-5-3-4-6-15(12)20/h3-8,20H,9H2,1-2H3,(H,19,21)
Stored Murcko scaffold: N=1c2ccccc2N[CH]CC1c3ccccc3

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: 4; 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: 61.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 280.322 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.349; 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 · 26731715