Molecule card · MolClass #29721
3713303
3713303: 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
- 3713303Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29721
- InChIKey
- QPNNAJXHRJFNLG-UHFFFAOYSA-N
- Canonical SMILES
- CCC(c1nnc(o1)SCC(=O)N3CC2(C)(CC3(CC(C)(C)C2)))N(C)C
- Standard InChI
- InChI=1S/C19H32N4O2S/c1-7-14(22(5)6)16-20-21-17(25-16)26-10-15(24)23-12-19(4)9-13(23)8-18(2,3)11-19/h13-14H,7-12H2,1-6H3
- Stored Murcko scaffold
- n1nc(oc1)SC[CH]N2CC3CCCC2C3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.55 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.175
- 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 · 3713303