Molecule card · MolClass #25657
4250081
4250081: 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
- 4250081Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25657
- InChIKey
- RYBMWOVWDBBANP-UHFFFAOYSA-N
- Canonical SMILES
- c2ccc3NC4CSC(c1ccccc1Cl)N4(Cc3(c2))
- Standard InChI
- InChI=1S/C16H15ClN2S/c17-13-7-3-2-6-12(13)16-19-9-11-5-1-4-8-14(11)18-15(19)10-20-16/h1-8,15-16,18H,9-10H2
- Stored Murcko scaffold
- S1CC2Nc3ccccc3CN2C1c4ccccc4
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
- 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
- 40.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.823 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.221
- 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 · 4250081