Molecule card · MolClass #33636
17402993
17402993: 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
- 17402993Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33636
- InChIKey
- PRSMBBMHKDXGRP-UHFFFAOYSA-N
- Canonical SMILES
- CSc2cc(c1ccc(cc1)Cl)c(C(=O)NN)s2
- Standard InChI
- InChI=1S/C12H11ClN2OS2/c1-17-10-6-9(11(18-10)12(16)15-14)7-2-4-8(13)5-3-7/h2-6H,14H2,1H3,(H,15,16)
- Stored Murcko scaffold
- s1ccc(c1)-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.
- 1950109#16315
- 1249448#18089
- 6049-2020#24937
- 14729462#33848
- 14729965#39814
- 17402378#47857
- 14744335#51412
- 14744766#51413
- COC(=O)c1c(N)scc1c1ccc(Br)cc1#152424
- CCOC(=O)c1c(N)scc1c1ccc(F)cc1#154132
- CCSc1sc(C(=O)OC)c(c2ccc(Cl)cc2)c1C#N#154581
- COc1ccc(cc1)c1c(sc(SC)c1C#N)C(O)=O#154583
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.814 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.338
- 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 · 17402993