Molecule card · MolClass #31673
17402767
17402767: 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
- 17402767Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31673
- InChIKey
- PTMKTZCMJGNIOU-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc2CCN3C(=O)c4cnc5c(cnn5(c4(CC3(c2(cc1(OC))))))c6ccsc6
- Standard InChI
- InChI=1S/C23H20N4O3S/c1-29-20-7-13-3-5-26-18(15(13)8-21(20)30-2)9-19-17(23(26)28)10-24-22-16(11-25-27(19)22)14-4-6-31-12-14/h4,6-8,10-12,18H,3,5,9H2,1-2H3
- Stored Murcko scaffold
- n1cc2[CH]N3CCc4ccccc4C3Cc2n5ncc(-c6cscc6)c15
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 432.497 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.455
- 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 · 17402767