Molecule card · MolClass #29234
47194866
47194866: 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
- 47194866Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29234
- InChIKey
- IBMYBOXVWGXKHZ-UHFFFAOYSA-N
- Canonical SMILES
- NC1=C(N=O)C(=O)NC(=O)N1c2ccccc2
- Standard InChI
- InChI=1S/C10H8N4O3/c11-8-7(13-17)9(15)12-10(16)14(8)6-4-2-1-3-5-6/h1-5H,11H2,(H,12,15,16)
- Stored Murcko scaffold
- c1ccc(cc1)N2C=C[CH]N[CH]2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 232.196 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.231
- 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 · 47194866