Molecule card · MolClass #26730
26664574
26664574: 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
- 26664574Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26730
- InChIKey
- IVDIDHIMBGGTNA-UHFFFAOYSA-N
- Canonical SMILES
- COc4ccc3c(CCN2C3(CCN1C(=O)CCC12))c4
- Standard InChI
- InChI=1S/C16H20N2O2/c1-20-12-2-3-13-11(10-12)6-8-17-14(13)7-9-18-15(17)4-5-16(18)19/h2-3,10,14-15H,4-9H2,1H3
- Stored Murcko scaffold
- c1ccc2c(c1)CCN3C2CCN4[CH]CCC43
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.343 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.579
- 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 · 26664574