Molecule card · MolClass #31518

14722942

14722942: 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: 14722942Antifungal Pump Inhibitors · compound_name
MolClass ID: 31518
InChIKey: ITIABCNIUVFWHH-UHFFFAOYSA-N
Canonical SMILES: Cc2ccc(C)n2(NC(=O)c1ccc(O)cc1)
Standard InChI: InChI=1S/C13H14N2O2/c1-9-3-4-10(2)15(9)14-13(17)11-5-7-12(16)8-6-11/h3-8,16H,1-2H3,(H,14,17)
Stored Murcko scaffold: c1ccc(cc1)[CH]Nn2cccc2

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.

14722193#38440
14722951#39574
4262103#39580
14734793#39615
24793503#42308
24794617#42372
4256908#44415

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 54.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 230.263 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.841; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 14722942