Molecule card · MolClass #34804
22415130
22415130: 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
- 22415130Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34804
- InChIKey
- IQVTVPLUVOKOST-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCSc1ccccc1)Nc2ccccc2C(=O)N3CCCC3
- Standard InChI
- InChI=1S/C20H22N2O2S/c23-19(12-15-25-16-8-2-1-3-9-16)21-18-11-5-4-10-17(18)20(24)22-13-6-7-14-22/h1-5,8-11H,6-7,12-15H2,(H,21,23)
- Stored Murcko scaffold
- S(c1ccccc1)CC[CH]Nc2ccccc2[CH]N3CCCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.468 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.077
- 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 · 22415130