Molecule card · MolClass #33777
85269415
85269415: 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
- 85269415Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33777
- InChIKey
- OIESLTVAPLOGDL-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cnc(cn1)C(=O)OCC2=CC(=O)N3C(C)=CC=CC3(=N2)
- Standard InChI
- InChI=1S/C16H14N4O3/c1-10-7-18-13(8-17-10)16(22)23-9-12-6-15(21)20-11(2)4-3-5-14(20)19-12/h3-8H,9H2,1-2H3
- Stored Murcko scaffold
- n1ccnc(c1)[CH]OCC=2N=C3C=CC=CN3[CH]C2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.308 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.309
- 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 · 85269415