Molecule card · MolClass #28630
26663405
26663405: 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
- 26663405Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28630
- InChIKey
- QVQRRMIYBOJUJA-UHFFFAOYSA-N
- Canonical SMILES
- CC(NCCC1(CCOC(C)(C)C1)(Cc2ccccc2Cl))c3cccs3
- Standard InChI
- InChI=1S/C22H30ClNOS/c1-17(20-9-6-14-26-20)24-12-10-22(11-13-25-21(2,3)16-22)15-18-7-4-5-8-19(18)23/h4-9,14,17,24H,10-13,15-16H2,1-3H3
- Stored Murcko scaffold
- O1CCC(Cc2ccccc2)(CC1)CCNCc3sccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.367
- 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 · 26663405