Molecule card · MolClass #30303
26669541
26669541: 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
- 26669541Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30303
- InChIKey
- WOQKBRRKLKXKMI-UHFFFAOYSA-N
- Canonical SMILES
- O=C4C(=O)N2C(c3ccccc3(CC12(CCCC1)))=C4C(=O)N5CCCCCC5
- Standard InChI
- InChI=1S/C23H26N2O3/c26-20-18(21(27)24-13-7-1-2-8-14-24)19-17-10-4-3-9-16(17)15-23(11-5-6-12-23)25(19)22(20)28/h3-4,9-10H,1-2,5-8,11-15H2
- Stored Murcko scaffold
- c1ccc2c(c1)-c3c(ccn3C4(C2)CCCC4)[CH]N5CCCCCC5
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.465 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.11
- 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 · 26669541