Molecule card · MolClass #29793
47199952
47199952: 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
- 47199952Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29793
- InChIKey
- RGMIXGGFKWQJFR-UHFFFAOYSA-N
- Canonical SMILES
- Cc4ccccc4(CN3CCN(Cc1cc(O)c2ccccc2(n1))CC3(CCO))
- Standard InChI
- InChI=1S/C24H29N3O2/c1-18-6-2-3-7-19(18)15-27-12-11-26(17-21(27)10-13-28)16-20-14-24(29)22-8-4-5-9-23(22)25-20/h2-9,14,21,28H,10-13,15-17H2,1H3,(H,25,29)
- Stored Murcko scaffold
- n1c2ccccc2ccc1CN3CCN(Cc4ccccc4)CC3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.507 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.035
- 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 · 47199952