Molecule card · MolClass #35422
4249339
4249339: 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
- 4249339Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35422
- InChIKey
- RNEXDFSGHNAYCF-UHFFFAOYSA-N
- Canonical SMILES
- COCCNC(=O)c2c(C)c1C(=O)N(C=Nc1s2)CC(=O)N3CCCCC3
- Standard InChI
- InChI=1S/C18H24N4O4S/c1-12-14-17(27-15(12)16(24)19-6-9-26-2)20-11-22(18(14)25)10-13(23)21-7-4-3-5-8-21/h11H,3-10H2,1-2H3,(H,19,24)
- Stored Murcko scaffold
- N1=CN([CH]c2ccsc12)C[CH]N3CCCCC3
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
- 8
- 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
- 119.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.474 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.302
- 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 · 4249339