Molecule card · MolClass #28402
4252014
4252014: 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
- 4252014Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28402
- InChIKey
- AENIGPGDFFYHKZ-UHFFFAOYSA-N
- Canonical SMILES
- COCCN2Cc1c(C)c(C)sc1N(C2)C(=O)c3ccccc3
- Standard InChI
- InChI=1S/C18H22N2O2S/c1-13-14(2)23-18-16(13)11-19(9-10-22-3)12-20(18)17(21)15-7-5-4-6-8-15/h4-8H,9-12H2,1-3H3
- Stored Murcko scaffold
- s1ccc2c1N([CH]c3ccccc3)CNC2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.446 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.315
- 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 · 4252014