Molecule card · MolClass #34302
49718864
49718864: 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
- 49718864Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34302
- InChIKey
- VXNPRJZJZLBVBD-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1ccc(cc1)CN2CCC(CC2)Oc3cccc(c3)C(=O)N4CCCC4
- Standard InChI
- InChI=1S/C25H30N2O4/c1-30-25(29)20-9-7-19(8-10-20)18-26-15-11-22(12-16-26)31-23-6-4-5-21(17-23)24(28)27-13-2-3-14-27/h4-10,17,22H,2-3,11-16,18H2,1H3
- Stored Murcko scaffold
- O(c1cccc(c1)[CH]N2CCCC2)C3CCN(Cc4ccccc4)CC3
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 422.518 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.032
- 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 · 49718864