Molecule card · MolClass #33988
14738426
14738426: 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
- 14738426Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33988
- InChIKey
- MLOIIRSJSRVCOR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)N2CCN(CC2(C))C(=O)CN4C(=O)Nc3ccsc3C4(=O)
- Standard InChI
- InChI=1S/C20H22N4O3S/c1-13-4-3-5-15(10-13)23-8-7-22(11-14(23)2)17(25)12-24-19(26)18-16(6-9-28-18)21-20(24)27/h3-6,9-10,14H,7-8,11-12H2,1-2H3,(H,21,27)
- Stored Murcko scaffold
- s1ccc2N[CH]N([CH]c12)C[CH]N3CCN(c4ccccc4)CC3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.481 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.978
- 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 · 14738426