Molecule card · MolClass #25953
49664908
49664908: 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
- 49664908Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25953
- InChIKey
- SOODLZHDDSGRKL-FOOXYVKASA-N
- Canonical SMILES
- CC(C)C1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)(O))C23
- Standard InChI
- InChI=1S/C18H27NO6/c1-10(2)13-15(20)25-12-6-8-19-7-5-11(14(12)19)9-24-16(21)18(4,23)17(13,3)22/h5,10,12-14,22-23H,6-9H2,1-4H3/t12-,13+,14-,17-,18+/m1/s1
- Stored Murcko scaffold
- O1[CH]CCC[CH]OC2CCN3CC=C(C1)C32
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.
- Monocrotaline#1479
- 315-22-0#2822
- 315-22-0#8900
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.411 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.095
- 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 · 49664908