Molecule card · MolClass #31330
24804800
24804800: 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
- 24804800Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31330
- InChIKey
- CYSBQOZDMJMKOX-UHFFFAOYSA-N
- Canonical SMILES
- O=C1OC(=Nc3c1c2CCCCCc2s3)c4ccco4
- Standard InChI
- InChI=1S/C15H13NO3S/c17-15-12-9-5-2-1-3-7-11(9)20-14(12)16-13(19-15)10-6-4-8-18-10/h4,6,8H,1-3,5,7H2
- Stored Murcko scaffold
- N1=C(O[CH]c2c1sc3c2CCCCC3)c4occc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.335 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.715
- 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 · 24804800