Molecule card · MolClass #28994
17506157
17506157: 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
- 17506157Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28994
- InChIKey
- ACQHHFDUCCLQMS-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(C)c(c1)N2CN(CNC2=S)Cc3ccco3
- Standard InChI
- InChI=1S/C16H19N3OS/c1-12-5-6-13(2)15(8-12)19-11-18(10-17-16(19)21)9-14-4-3-7-20-14/h3-8H,9-11H2,1-2H3,(H,17,21)
- Stored Murcko scaffold
- o1cccc1CN2CN[CH]N(c3ccccc3)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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.408 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.361
- 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 · 17506157