Molecule card · MolClass #30761
22408767
22408767: 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
- 22408767Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30761
- InChIKey
- XFBSNBWSOLCPID-WOJGMQOQSA-N
- Canonical SMILES
- CC1CCc3c(C1)cc(C(=O)NN=CC2CCCCC2)s3
- Standard InChI
- InChI=1S/C17H24N2OS/c1-12-7-8-15-14(9-12)10-16(21-15)17(20)19-18-11-13-5-3-2-4-6-13/h10-13H,2-9H2,1H3,(H,19,20)/b18-11+
- Stored Murcko scaffold
- N(=CC1CCCCC1)N[CH]c2sc3c(c2)CCCC3
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
- 3
- 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
- 69.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.452 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.698
- 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 · 22408767