Molecule card · MolClass #35492
853613
853613: 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
- 853613Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35492
- InChIKey
- BBRMZNLNAYEYFR-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C5=NCC(=O)N(CC(=O)NCc2ccco2)c4c5(c3CCCCc3s4)
- Standard InChI
- InChI=1S/C25H25N3O4S/c1-31-17-10-8-16(9-11-17)24-23-19-6-2-3-7-20(19)33-25(23)28(22(30)14-27-24)15-21(29)26-13-18-5-4-12-32-18/h4-5,8-12H,2-3,6-7,13-15H2,1H3,(H,26,29)
- Stored Murcko scaffold
- N1=C(c2ccccc2)c3c(sc4c3CCCC4)N([CH]C1)C[CH]NCc5occc5
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 463.551 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.055
- 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 · 853613