Molecule card · MolClass #34143
81066524
81066524: 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
- 81066524Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34143
- InChIKey
- JYMLCJUFGSDSDP-NAKRPHOHSA-N
- Canonical SMILES
- CC(C)c4cccc(C(C)C)c4(OC(=O)C2OC(=CC2(c1ccc(cc1)Br))c3ccc(cc3)Br)
- Standard InChI
- InChI=1S/C29H28Br2O3/c1-17(2)23-6-5-7-24(18(3)4)27(23)34-29(32)28-25(19-8-12-21(30)13-9-19)16-26(33-28)20-10-14-22(31)15-11-20/h5-18,25,28H,1-4H3/t25-,28+/m1/s1
- Stored Murcko scaffold
- O([CH]C1OC(=CC1c2ccccc2)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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 584.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 9.556
- 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 · 81066524