Molecule card · MolClass #31096
17513190
17513190: 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
- 17513190Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31096
- InChIKey
- YTQJQMDUOCLHHT-PXLXIMEGSA-N
- Canonical SMILES
- COc1ccc(cc1)C(C)=NOCC(=O)N3CC2(C)(CC3(CC(C)(C)C2))
- Standard InChI
- InChI=1S/C21H30N2O3/c1-15(16-6-8-18(25-5)9-7-16)22-26-12-19(24)23-14-21(4)11-17(23)10-20(2,3)13-21/h6-9,17H,10-14H2,1-5H3/b22-15+
- Stored Murcko scaffold
- N(OC[CH]N1CC2CCCC1C2)=Cc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.475 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.756
- 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 · 17513190