Molecule card · MolClass #27255
26728736
26728736: 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
- 26728736Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27255
- InChIKey
- LTTCVMLVZNEXIE-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccccc1C(=O)NC2=Nc3c(C)csc3(C(=O)S2)
- Standard InChI
- InChI=1S/C15H12N2O2S2/c1-8-5-3-4-6-10(8)13(18)17-15-16-11-9(2)7-20-12(11)14(19)21-15/h3-7H,1-2H3,(H,16,17,18)
- Stored Murcko scaffold
- N1=C(S[CH]c2sccc12)N[CH]c3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.401 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.384
- 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 · 26728736