Molecule card · MolClass #26992
51090147
51090147: 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
- 51090147Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26992
- InChIKey
- RCTURTPPJDQZJT-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCN(CC1)C(=O)CSC2=NC(=O)N3C=C(C=CC3(=N2))Cl
- Standard InChI
- InChI=1S/C15H17ClN4O2S/c1-10-4-6-19(7-5-10)13(21)9-23-14-17-12-3-2-11(16)8-20(12)15(22)18-14/h2-3,8,10H,4-7,9H2,1H3
- Stored Murcko scaffold
- N=1[CH]N2C=CC=CC2=NC1SC[CH]N3CCCCC3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.841 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.303
- 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 · 51090147