Molecule card · MolClass #35338
14725394
14725394: 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
- 14725394Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35338
- InChIKey
- AIPXLPATXQGPKB-UHFFFAOYSA-N
- Canonical SMILES
- C1CCC(CC1)c2ccc3c(c2)c5CCCC4NCCCn3c45
- Standard InChI
- InChI=1S/C21H28N2/c1-2-6-15(7-3-1)16-10-11-20-18(14-16)17-8-4-9-19-21(17)23(20)13-5-12-22-19/h10-11,14-15,19,22H,1-9,12-13H2
- Stored Murcko scaffold
- c1cc2c(cc1C3CCCCC3)c4c5n2CCCNC5CCC4
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 16.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.461 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.811
- 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 · 14725394