Molecule card · MolClass #30892
47195439
47195439: 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
- 47195439Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30892
- InChIKey
- HAKJEHJYRKVCIU-UHFFFAOYSA-N
- Canonical SMILES
- NC=1C(=O)N(N=CC=1Cl)c2ccccc2
- Standard InChI
- InChI=1S/C10H8ClN3O/c11-8-6-13-14(10(15)9(8)12)7-4-2-1-3-5-7/h1-6H,12H2
- Stored Murcko scaffold
- N1=CC=C[CH]N1c2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 221.643 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.278
- 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 · 47195439