Molecule card · MolClass #27864
49723165
49723165: 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
- 49723165Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27864
- InChIKey
- HNEKIRMRTUZPMJ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C1CCN(CC1)C(=O)CCCN4C(=O)c2cccn2c3cccnc34
- Standard InChI
- InChI=1S/C22H26N4O4/c1-2-30-22(29)16-9-14-24(15-10-16)19(27)8-5-13-26-20-17(6-3-11-23-20)25-12-4-7-18(25)21(26)28/h3-4,6-7,11-12,16H,2,5,8-10,13-15H2,1H3
- Stored Murcko scaffold
- n1cccc-2c1N([CH]c3cccn32)CCC[CH]N4CCCCC4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 410.467 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.75
- 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 · 49723165