Molecule card · MolClass #35044
17507357
17507357: 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
- 17507357Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35044
- InChIKey
- LVLSWQUSHVNHNB-UHFFFAOYSA-N
- Canonical SMILES
- CC=2N=C(NC(c1ccccc1)C=2(C))S
- Standard InChI
- InChI=1S/C12H14N2S/c1-8-9(2)13-12(15)14-11(8)10-6-4-3-5-7-10/h3-7,11H,1-2H3,(H2,13,14,15)
- Stored Murcko scaffold
- N=1C=CC(NC1)c2ccccc2
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
- 2
- 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
- 63.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 218.319 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.109
- 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 · 17507357