Molecule card · MolClass #27451
24799955
24799955: 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
- 24799955Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27451
- InChIKey
- ZGMLVNIVMSDCIH-INIZCTEOSA-N
- Canonical SMILES
- Cc2oc(nc2(CN1CCCC1(CO)))c4cccc3ccccc34
- Standard InChI
- InChI=1S/C20H22N2O2/c1-14-19(12-22-11-5-8-16(22)13-23)21-20(24-14)18-10-4-7-15-6-2-3-9-17(15)18/h2-4,6-7,9-10,16,23H,5,8,11-13H2,1H3/t16-/m0/s1
- Stored Murcko scaffold
- n1c(occ1CN2CCCC2)-c3cccc4ccccc43
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.402 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.216
- 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 · 24799955