Molecule card · MolClass #27829
4255485
4255485: 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
- 4255485Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27829
- InChIKey
- UWFOIXUDHSRTNF-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1c(ccs1)NC(=O)Cn3cnc2c3(C(=O)N(C)C(=O)N2(C))
- Standard InChI
- InChI=1S/C15H15N5O5S/c1-18-12-10(13(22)19(2)15(18)24)20(7-16-12)6-9(21)17-8-4-5-26-11(8)14(23)25-3/h4-5,7H,6H2,1-3H3,(H,17,21)
- Stored Murcko scaffold
- n1cnc2ncn(c2c1)C[CH]Nc3cscc3
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 142.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.377 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.337
- 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 · 4255485