Molecule card · MolClass #26084

49643416

49643416: 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: 49643416Antifungal Pump Inhibitors · compound_name
MolClass ID: 26084
InChIKey: FXWCABMJCVXJPX-UHFFFAOYSA-N
Canonical SMILES: C=CCc2cccc(CNn1cnnc1)c2(O)
Standard InChI: InChI=1S/C12H14N4O/c1-2-4-10-5-3-6-11(12(10)17)7-15-16-8-13-14-9-16/h2-3,5-6,8-9,15,17H,1,4,7H2
Stored Murcko scaffold: n1ncn(c1)NCc2ccccc2

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.

49643213#27195
47201406#28173
24796988#29914
17409177#30560
14722907#39111
860350#41922
860146#44328

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 230.266 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.172; 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 · 49643416