Molecule card · MolClass #25757
24834577
24834577: 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
- 24834577Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25757
- InChIKey
- IDJTWRTXRPZMFC-BULSJCKZSA-N
- Canonical SMILES
- COCCN=C3N(N=CC2CC1C=CC2(C1))C(C)=CS3
- Standard InChI
- InChI=1S/C15H21N3OS/c1-11-10-20-15(16-5-6-19-2)18(11)17-9-14-8-12-3-4-13(14)7-12/h3-4,9-10,12-14H,5-8H2,1-2H3/b16-15-,17-9+
- Stored Murcko scaffold
- N(=CC1CC2C=CC1C2)N3[CH]SC=C3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.413 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.132
- 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 · 24834577