Molecule card · MolClass #32601
49719146
49719146: 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
- 49719146Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32601
- InChIKey
- OHJLPPUBSGSXOB-UHFFFAOYSA-N
- Canonical SMILES
- COCCc1nc2ccc(cc2(o1))C(=O)N3CCCCC3(COC)
- Standard InChI
- InChI=1S/C18H24N2O4/c1-22-10-8-17-19-15-7-6-13(11-16(15)24-17)18(21)20-9-4-3-5-14(20)12-23-2/h6-7,11,14H,3-5,8-10,12H2,1-2H3
- Stored Murcko scaffold
- n1coc2cc(ccc12)[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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.395 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.341
- 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 · 49719146