Molecule card · MolClass #35444

4242477

4242477: 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: 4242477Antifungal Pump Inhibitors · compound_name
MolClass ID: 35444
InChIKey: IUGGSBIQZZBAQA-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccccc1c3nc(C(N)=O)c4nc(O)n(c2cccc(C)c2)c4(n3)
Standard InChI: InChI=1S/C21H19N5O3/c1-3-29-15-10-5-4-9-14(15)19-23-16(18(22)27)17-20(25-19)26(21(28)24-17)13-8-6-7-12(2)11-13/h4-11H,3H2,1-2H3,(H2,22,27)(H,24,28)
Stored Murcko scaffold: n1cc2ncn(-c3ccccc3)c2nc1-c4ccccc4

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.

136112-70-4#8337
4245346#35432
7971355#38585
7971814#39670
7971929#41889
7970937#44264
7970578#44889

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 116.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 389.408 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.488; 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 · 4242477