Molecule card · MolClass #28221
85148389
85148389: 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
- 85148389Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28221
- InChIKey
- KSNSGYBJVDSZCB-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1ccc(cc1)N3CC2CNC(=O)C3(C(=O)OC)(N2(C))
- Standard InChI
- InChI=1S/C16H19N3O5/c1-18-12-8-17-14(21)16(18,15(22)24-3)19(9-12)11-6-4-10(5-7-11)13(20)23-2/h4-7,12H,8-9H2,1-3H3,(H,17,21)
- Stored Murcko scaffold
- c1ccc(cc1)N2CC3NC2[CH]NC3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.34 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.154
- 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 · 85148389