Molecule card · MolClass #32753
24841621
24841621: 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
- 24841621Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32753
- InChIKey
- YMUWTQLVGTUPBT-VGSWGCGISA-N
- Canonical SMILES
- CN1CCN(CC1)C(=O)C2=CC(CC(OCCCCO)O2)C3=COc4ccccc4(C3(=O))
- Standard InChI
- InChI=1S/C24H30N2O6/c1-25-8-10-26(11-9-25)24(29)21-14-17(15-22(32-21)30-13-5-4-12-27)19-16-31-20-7-3-2-6-18(20)23(19)28/h2-3,6-7,14,16-17,22,27H,4-5,8-13,15H2,1H3/t17-,22+/m1/s1
- Stored Murcko scaffold
- O1C=C([CH]c2ccccc12)C3C=C(OCC3)[CH]N4CCNCC4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 442.506 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.411
- 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 · 24841621