Molecule card · MolClass #27684
4245517
4245517: 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
- 4245517Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27684
- InChIKey
- XRSBEBNTTLQZSP-UHFFFAOYSA-N
- Canonical SMILES
- CCC2C(=O)N1CN(CN=C1S2)c3ccccc3
- Standard InChI
- InChI=1S/C13H15N3OS/c1-2-11-12(17)16-9-15(8-14-13(16)18-11)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3
- Stored Murcko scaffold
- N1=C2SC[CH]N2CN(c3ccccc3)C1
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
- 4
- 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
- 61.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.344 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.499
- 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 · 4245517