Molecule card · MolClass #35037
17508525
17508525: 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
- 17508525Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35037
- InChIKey
- CTTNARFRMBYYMU-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))C(=O)NC(Nc2ccc(cc2)N3CCCC3)=S
- Standard InChI
- InChI=1S/C20H23N3O3S/c1-25-17-10-5-14(13-18(17)26-2)19(24)22-20(27)21-15-6-8-16(9-7-15)23-11-3-4-12-23/h5-10,13H,3-4,11-12H2,1-2H3,(H2,21,22,24,27)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]N[CH]Nc2ccc(cc2)N3CCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.482 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.842
- 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 · 17508525