Molecule card · MolClass #32567
3713016
3713016: 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
- 3713016Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32567
- InChIKey
- HCBFQRJBDPSJGV-UHFFFAOYSA-N
- Canonical SMILES
- Nn3c(Cc2cccc1ccccc12)nnc3SC4CCOC4(=O)
- Standard InChI
- InChI=1S/C17H16N4O2S/c18-21-15(19-20-17(21)24-14-8-9-23-16(14)22)10-12-6-3-5-11-4-1-2-7-13(11)12/h1-7,14H,8-10,18H2
- Stored Murcko scaffold
- n1nc([nH]c1SC2[CH]OCC2)Cc3cccc4ccccc43
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.401 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.651
- 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 · 3713016