Molecule card · MolClass #31989

17506795

17506795: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 17506795Antifungal Pump Inhibitors · compound_name
MolClass ID: 31989
InChIKey: YXVQIKWDKKZBPR-UHFFFAOYSA-N
Canonical SMILES: CC34(C1C=CC(C1)C4(C(=O)N(NC(=O)c2ccncc2)C3(=O)))
Standard InChI: InChI=1S/C16H15N3O3/c1-16-11-3-2-10(8-11)12(16)14(21)19(15(16)22)18-13(20)9-4-6-17-7-5-9/h2-7,10-12H,8H2,1H3,(H,18,20)
Stored Murcko scaffold: n1ccc(cc1)[CH]NN2[CH]C3C4C=CC(C4)C3[CH]2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 297.309 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.293; 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 · 17506795