Molecule card · MolClass #30062
49828311
49828311: 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
- 49828311Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30062
- InChIKey
- LGKPNXIMACZUTC-UHFFFAOYSA-N
- Canonical SMILES
- CC3CCCCC3(NC(=O)C(C)Sc2nnc(C1CC1)n2(N))
- Standard InChI
- InChI=1S/C15H25N5OS/c1-9-5-3-4-6-12(9)17-14(21)10(2)22-15-19-18-13(20(15)16)11-7-8-11/h9-12H,3-8,16H2,1-2H3,(H,17,21)
- Stored Murcko scaffold
- n1nc([nH]c1SC[CH]NC2CCCCC2)C3CC3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.459 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.931
- 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 · 49828311