Molecule card · MolClass #27423
26728899
26728899: 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
- 26728899Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27423
- InChIKey
- BDPCCULZYGHWHU-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccc(Oc2ncccc2(NC(=O)CC1(CCCC1)CC(=O)O))c4CCCc34
- Standard InChI
- InChI=1S/C24H28N2O4/c1-16-9-10-20(18-7-4-6-17(16)18)30-23-19(8-5-13-25-23)26-21(27)14-24(15-22(28)29)11-2-3-12-24/h5,8-10,13H,2-4,6-7,11-12,14-15H2,1H3,(H,26,27)(H,28,29)
- Stored Murcko scaffold
- n1cccc(N[CH]CC2CCCC2)c1Oc3cccc4c3CCC4
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 408.491 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.992
- 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 · 26728899