Molecule card · MolClass #30349
51089286
51089286: 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
- 51089286Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30349
- InChIKey
- GLCATRBLNFMRNW-UHFFFAOYSA-N
- Canonical SMILES
- CC2=CSC3=NC(O)=C(C(=O)NCCCN1CCCC1(=O))C(=O)N23
- Standard InChI
- InChI=1S/C15H18N4O4S/c1-9-8-24-15-17-13(22)11(14(23)19(9)15)12(21)16-5-3-7-18-6-2-4-10(18)20/h8,22H,2-7H2,1H3,(H,16,21)
- Stored Murcko scaffold
- N=1C=C([CH]NCCCN2[CH]CCC2)[CH]N3C=CSC13
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
- 8
- 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
- 127.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.394 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.796
- 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 · 51089286