Molecule card · MolClass #35478
859753
859753: 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
- 859753Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35478
- InChIKey
- FVKIVRSSKARWSE-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)C(=O)C4=C(O)C(=O)N(CCCN2CCOCC2)C4(c3ccc(cc3)C(=O)OC)
- Standard InChI
- InChI=1S/C27H30N2O7/c1-34-21-6-3-5-20(17-21)24(30)22-23(18-7-9-19(10-8-18)27(33)35-2)29(26(32)25(22)31)12-4-11-28-13-15-36-16-14-28/h3,5-10,17,23,31H,4,11-16H2,1-2H3
- Stored Murcko scaffold
- O1CCN(CC1)CCCN2[CH]C=C([CH]c3ccccc3)C2c4ccccc4
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 494.537 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.112
- 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 · 859753