Molecule card · MolClass #31877
47194713
47194713: 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
- 47194713Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31877
- InChIKey
- QPQJZKXMKKTUNP-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c1ccc3c(c1)C(Cc2cccnc2S3)N4CCN(C)CC4
- Standard InChI
- InChI=1S/C21H27N3S/c1-15(2)16-6-7-20-18(13-16)19(24-11-9-23(3)10-12-24)14-17-5-4-8-22-21(17)25-20/h4-8,13,15,19H,9-12,14H2,1-3H3
- Stored Murcko scaffold
- n1cccc2c1Sc3ccccc3C(N4CCNCC4)C2
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
- 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
- 44.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.526 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.802
- 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 · 47194713