Molecule card · MolClass #31024
24815128
24815128: 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
- 24815128Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31024
- InChIKey
- GHGGCQZSFBRNAS-DQRAZIAOSA-N
- Canonical SMILES
- COc1ccc(C)c4c1N(C)C(=NC(=O)c2cccc(c2)N3C(=O)CCC3(=O))S4
- Standard InChI
- InChI=1S/C21H19N3O4S/c1-12-7-8-15(28-3)18-19(12)29-21(23(18)2)22-20(27)13-5-4-6-14(11-13)24-16(25)9-10-17(24)26/h4-8,11H,9-10H2,1-3H3/b22-21-
- Stored Murcko scaffold
- N([CH]c1cccc(c1)N2[CH]CC[CH]2)=C3Sc4ccccc4N3
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
- 104.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 409.46 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.057
- 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 · 24815128