Molecule card · MolClass #30550
26661319
26661319: 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
- 26661319Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30550
- InChIKey
- XXELOQLZKYLESI-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C3NC(=NC=4C2CCN(CC2)C3=4)S
- Standard InChI
- InChI=1S/C16H19N3OS/c1-20-12-4-2-10(3-5-12)13-15-14(18-16(21)17-13)11-6-8-19(15)9-7-11/h2-5,11,13H,6-9H2,1H3,(H2,17,18,21)
- Stored Murcko scaffold
- N1=CNC(c2ccccc2)C3=C1C4CCN3CC4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.408 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.49
- 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 · 26661319