Molecule card · MolClass #29026
24805527
24805527: 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
- 24805527Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29026
- InChIKey
- BDAWXLVCNJCAEV-QGOAFFKASA-N
- Canonical SMILES
- CC(=O)c3c(C)nc(NN=C2CC1CC2(C(C)C1(C)(C)))s3
- Standard InChI
- InChI=1S/C16H23N3OS/c1-8-12-6-11(16(8,4)5)7-13(12)18-19-15-17-9(2)14(21-15)10(3)20/h8,11-12H,6-7H2,1-5H3,(H,17,19)/b18-13+
- Stored Murcko scaffold
- n1ccsc1NN=C2CC3CCC2C3
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
- 82.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.44 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.681
- 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 · 24805527