Molecule card · MolClass #29520
26670859
26670859: 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
- 26670859Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29520
- InChIKey
- TYWGSOVENKEVHU-UHFFFAOYSA-N
- Canonical SMILES
- O=C1OC=C(C=C1Br)C(=O)N2CCC(CC2)C(O)(c3ccccc3)c4ccccc4
- Standard InChI
- InChI=1S/C24H22BrNO4/c25-21-15-17(16-30-23(21)28)22(27)26-13-11-20(12-14-26)24(29,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,15-16,20,29H,11-14H2
- Stored Murcko scaffold
- O1[CH]C=CC(=C1)[CH]N2CCC(CC2)C(c3ccccc3)c4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 468.34 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.041
- 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 · 26670859