Molecule card · MolClass #32093
26669495
26669495: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 26669495Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32093
- InChIKey
- UEAQYUVBGGWOSH-UHFFFAOYSA-N
- Canonical SMILES
- C=C(C)CN1C=Nc2c3cc4CCCCc4(nc3(oc2(C1(=O))))
- Standard InChI
- InChI=1S/C17H17N3O2/c1-10(2)8-20-9-18-14-12-7-11-5-3-4-6-13(11)19-16(12)22-15(14)17(20)21/h7,9H,1,3-6,8H2,2H3
- Stored Murcko scaffold
- n1cnc2c(oc3nc4c(cc32)CCCC4)c1
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 58.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.336 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.983
- 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 · 26669495