Molecule card · MolClass #26931
857249
857249: 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
- 857249Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26931
- InChIKey
- MOYYXEZSCYBQTO-UHFFFAOYSA-N
- Canonical SMILES
- O=C6c3c2CCCN(Cc1ccccc1)c2sc3n4cnnc4N6(c5ccccc5)
- Standard InChI
- InChI=1S/C23H19N5OS/c29-20-19-18-12-7-13-26(14-16-8-3-1-4-9-16)21(18)30-22(19)27-15-24-25-23(27)28(20)17-10-5-2-6-11-17/h1-6,8-11,15H,7,12-14H2
- Stored Murcko scaffold
- n1nc2n(c1)-c3sc4c(c3[CH]N2c5ccccc5)CCCN4Cc6ccccc6
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 413.497 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.194
- 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 · 857249