Molecule card · MolClass #28002
4241619
4241619: 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
- 4241619Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28002
- InChIKey
- QGDXDCDCMOGGIM-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)N1CCc2c(C1)sc3NC(NC(=O)c23)c4ccccc4
- Standard InChI
- InChI=1S/C18H19N3O3S/c1-2-24-18(23)21-9-8-12-13(10-21)25-17-14(12)16(22)19-15(20-17)11-6-4-3-5-7-11/h3-7,15,20H,2,8-10H2,1H3,(H,19,22)
- Stored Murcko scaffold
- [N]1Cc2sc3NC(N[CH]c3c2CC1)c4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.429 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.229
- 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 · 4241619