Molecule card · MolClass #32835
4249583
4249583: 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
- 4249583Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32835
- InChIKey
- INYFXZYTOBSEMS-UHFFFAOYSA-N
- Canonical SMILES
- CCOc3ccc(Cc1nc(no1)c2nonc2(N))cc3(OCC)
- Standard InChI
- InChI=1S/C15H17N5O4/c1-3-21-10-6-5-9(7-11(10)22-4-2)8-12-17-15(20-23-12)13-14(16)19-24-18-13/h5-7H,3-4,8H2,1-2H3,(H2,16,19)
- Stored Murcko scaffold
- n1onc(c1)-c2noc(n2)Cc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.327 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.732
- 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 · 4249583