Molecule card · MolClass #27366
24784883
24784883: 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
- 24784883Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27366
- InChIKey
- XOYGSMJIXYSMJI-UHFFFAOYSA-O
- Canonical SMILES
- CCc3ccc4OC(=CC(=[N+]C2=C(C)N(C)N(c1ccccc1)C2(=O))c4(c3))c5ccc(cc5)OC
- Standard InChI
- InChI=1S/C29H27N3O3/c1-5-20-11-16-26-24(17-20)25(18-27(35-26)21-12-14-23(34-4)15-13-21)30-28-19(2)31(3)32(29(28)33)22-9-7-6-8-10-22/h6-18H,5H2,1-4H3/p+1
- Stored Murcko scaffold
- O1c2ccccc2C(C=C1c3ccccc3)=[NH+]C4=CNN([CH]4)c5ccccc5
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
- 3
- 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
- 55.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 466.552 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.6
- 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 · 24784883