Molecule card · MolClass #34885
22407170
22407170: 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
- 22407170Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34885
- InChIKey
- XFQLHRHVJOGHKH-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c1ccccc1n2c(nnc2SCC4=CC(=O)Oc5ccc3ccccc3c45)c6cccnc6
- Standard InChI
- InChI=1S/C30H24N4O2S/c1-19(2)23-10-5-6-12-25(23)34-29(21-9-7-15-31-17-21)32-33-30(34)37-18-22-16-27(35)36-26-14-13-20-8-3-4-11-24(20)28(22)26/h3-17,19H,18H2,1-2H3
- Stored Murcko scaffold
- n1nc(-c2cnccc2)n(c1SCC3=C[CH]Oc4ccc5ccccc5c43)-c6ccccc6
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 504.604 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.984
- 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 · 22407170