Molecule card · MolClass #33646
4242601
4242601: 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
- 4242601Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33646
- InChIKey
- OSORQNPQHNSGNF-UHFFFAOYSA-N
- Canonical SMILES
- O=C2CSC(c1ccccn1)N2c3ccccc3
- Standard InChI
- InChI=1S/C14H12N2OS/c17-13-10-18-14(12-8-4-5-9-15-12)16(13)11-6-2-1-3-7-11/h1-9,14H,10H2
- Stored Murcko scaffold
- n1ccccc1C2SC[CH]N2c3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 256.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.943
- 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 · 4242601