Molecule card · MolClass #27511

47195272

47195272: 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: 47195272Antifungal Pump Inhibitors · compound_name
MolClass ID: 27511
InChIKey: TXEAQKHSZUDTDA-MRXNPFEDSA-N
Canonical SMILES: CN2C(=NOC2(C)(c1ccccc1))c3ccccc3
Standard InChI: InChI=1S/C16H16N2O/c1-16(14-11-7-4-8-12-14)18(2)15(17-19-16)13-9-5-3-6-10-13/h3-12H,1-2H3/t16-/m1/s1
Stored Murcko scaffold: N=1OC(NC1c2ccccc2)c3ccccc3

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.

3714657#26639
49675851#29994
49673039#31962
14746003#41013
14745846#42503

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; 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: 24.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 252.312 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.06; 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 · 47195272