Molecule card · MolClass #26237

863878

863878: 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: 863878Antifungal Pump Inhibitors · compound_name
MolClass ID: 26237
InChIKey: IXORZRDOCURLJZ-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(O)n2c(C)nnc2(n1)
Standard InChI: InChI=1S/C7H8N4O/c1-4-3-6(12)11-5(2)9-10-7(11)8-4/h3,12H,1-2H3
Stored Murcko scaffold: n1nc2ncccn2c1

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.

1940685#14723
14746450#28292
26665801#28669
851268#29444
4257186#36140
849737#36508
7966675#36663
22400490#37681
3714223#39556
14726567#40242
24808044#40602
7967011#41888
4264742#42134
847713#44596

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 164.165 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.607; 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 · 863878