Molecule card · MolClass #33798
85146469
85146469: 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
- 85146469Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33798
- InChIKey
- MUVJJLDXVGREIT-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)NC3=NN2C(=O)c4ccccc4(N=C2S3)
- Standard InChI
- InChI=1S/C16H12N4O2S/c1-22-11-6-4-5-10(9-11)17-15-19-20-14(21)12-7-2-3-8-13(12)18-16(20)23-15/h2-9H,1H3,(H,17,19)
- Stored Murcko scaffold
- N1=C2SC(=NN2[CH]c3ccccc13)Nc4ccccc4
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.
- 4244331#43595
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.85
- 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 · 85146469