Molecule card · MolClass #12525
1548255
1548255: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 848118Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 12525
- InChIKey
- FFBYRGHYIUWOEL-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1c(C)cc(cc1(C))C2NCCCC2(O)
- Standard InChI
- InChI=1S/C15H17NO2/c1-4-18-15-10(2)8-12(9-11(15)3)14-13(17)6-5-7-16-14/h5-9,17H,4H2,1-3H3
- Stored Murcko scaffold
- n1ccccc1-c2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 243.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.567
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1548255
Antifungal Pump Inhibitors
Dataset #18 · 848118