Molecule card · MolClass #34994
17512866
17512866: 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
- 17512866Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34994
- InChIKey
- XUEQVOGPWKWKNT-UHFFFAOYSA-N
- Canonical SMILES
- Cn1c(nnc1SCC(=O)Nc3ccc4nc(SCC(=O)NC2CC2)sc4(c3))c5ccccc5
- Standard InChI
- InChI=1S/C23H22N6O2S3/c1-29-21(14-5-3-2-4-6-14)27-28-22(29)32-12-19(30)25-16-9-10-17-18(11-16)34-23(26-17)33-13-20(31)24-15-7-8-15/h2-6,9-11,15H,7-8,12-13H2,1H3,(H,24,31)(H,25,30)
- Stored Murcko scaffold
- n1nc([nH]c1SC[CH]Nc2ccc3nc(sc3c2)SC[CH]NC4CC4)-c5ccccc5
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 180.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 510.659 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.265
- 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 · 17512866