Molecule card · MolClass #33087
85268622
85268622: 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
- 85268622Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33087
- InChIKey
- MZJLPPSTBCVBAQ-UHFFFAOYSA-N
- Canonical SMILES
- CN1N=C(C=CC1(=O))C(=O)NNC(=O)c2cccc(c2)Cl
- Standard InChI
- InChI=1S/C13H11ClN4O3/c1-18-11(19)6-5-10(17-18)13(21)16-15-12(20)8-3-2-4-9(14)7-8/h2-7H,1H3,(H,15,20)(H,16,21)
- Stored Murcko scaffold
- n1nc(ccc1)[CH]NN[CH]c2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.705 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.738
- 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 · 85268622