Molecule card · MolClass #27841
57259801
57259801: 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
- 57259801Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27841
- InChIKey
- IJDPCBBGFSACFZ-UHFFFAOYSA-N
- Canonical SMILES
- CCc3ccccc3(Nc2nc(N)nc(COC(=O)C1=COCCO1)n2)
- Standard InChI
- InChI=1S/C17H19N5O4/c1-2-11-5-3-4-6-12(11)19-17-21-14(20-16(18)22-17)10-26-15(23)13-9-24-7-8-25-13/h3-6,9H,2,7-8,10H2,1H3,(H3,18,19,20,21,22)
- Stored Murcko scaffold
- n1cnc(nc1Nc2ccccc2)CO[CH]C=3OCCOC3
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.365 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.764
- 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 · 57259801