Molecule card · MolClass #29508
24785106
24785106: 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
- 24785106Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29508
- InChIKey
- ZCDNLBXMJAWGQF-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccccc1n2cc(cn2)CN4CCCC(CO)(Cc3cccc(c3)Cl)C4
- Standard InChI
- InChI=1S/C24H28ClN3O2/c1-30-23-9-3-2-8-22(23)28-16-20(14-26-28)15-27-11-5-10-24(17-27,18-29)13-19-6-4-7-21(25)12-19/h2-4,6-9,12,14,16,29H,5,10-11,13,15,17-18H2,1H3
- Stored Murcko scaffold
- n1cc(cn1-c2ccccc2)CN3CCCC(Cc4ccccc4)C3
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 425.952 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.275
- 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 · 24785106