Molecule card · MolClass #28787
89854531
89854531: 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
- 89854531Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28787
- InChIKey
- YNVRTLQZUZPKTP-JKSUJKDBSA-N
- Canonical SMILES
- O=C(NCCC(=O)N2OC1C=CC2(C1))OCC4c5ccccc5(c3ccccc34)
- Standard InChI
- InChI=1S/C23H22N2O4/c26-22(25-15-9-10-16(13-15)29-25)11-12-24-23(27)28-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-10,15-16,21H,11-14H2,(H,24,27)/t15-,16+/m0/s1
- Stored Murcko scaffold
- O([CH]NCC[CH]N1OC2C=CC1C2)CC3c4ccccc4-c5ccccc53
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
- 4
- 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
- 67.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 390.433 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.282
- 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 · 89854531