Molecule card · MolClass #32306

17509215

17509215: 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: 17509215Antifungal Pump Inhibitors · compound_name
MolClass ID: 32306
InChIKey: QWPMTQMHWWDYRA-UHFFFAOYSA-N
Canonical SMILES: CCN3c1ccccc1N(C)C3(C)(c2ccccc2)
Standard InChI: InChI=1S/C17H20N2/c1-4-19-16-13-9-8-12-15(16)18(3)17(19,2)14-10-6-5-7-11-14/h5-13H,4H2,1-3H3
Stored Murcko scaffold: c1ccc(cc1)C2Nc3ccccc3N2

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.

CN1C(N(C)c2ccccc12)c1cccc(CC=C)c1O#150905

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 6.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 252.355 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.953; 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 · 17509215