Molecule card · MolClass #30369
24805281
24805281: 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
- 24805281Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30369
- InChIKey
- HBQKBRKBONOBMU-UHFFFAOYSA-N
- Canonical SMILES
- OCC2OC(NNC(=O)c1cccnc1)C(O)C(O)C2(O)
- Standard InChI
- InChI=1S/C12H17N3O6/c16-5-7-8(17)9(18)10(19)12(21-7)15-14-11(20)6-2-1-3-13-4-6/h1-4,7-10,12,15-19H,5H2,(H,14,20)
- Stored Murcko scaffold
- n1cccc(c1)[CH]NNC2OCCCC2
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
- 6
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 144.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.28 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.218
- 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 · 24805281