Molecule card · MolClass #29746
51090251
51090251: 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
- 51090251Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29746
- InChIKey
- SIPJUZVUNGPIKW-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)CCCN2C(=O)N=C(C=1CCCC=12)SCC(=O)Nc3nccs3
- Standard InChI
- InChI=1S/C17H23N5O2S2/c1-21(2)8-4-9-22-13-6-3-5-12(13)15(20-17(22)24)26-11-14(23)19-16-18-7-10-25-16/h7,10H,3-6,8-9,11H2,1-2H3,(H,18,19,23)
- Stored Murcko scaffold
- n1cnc2c(c1SC[CH]Nc3nccs3)CCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 131.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 393.53 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.139
- 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 · 51090251