Molecule card · MolClass #32183
4265069
4265069: 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
- 4265069Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32183
- InChIKey
- AVSGXPHSEGFVCN-UHFFFAOYSA-N
- Canonical SMILES
- CC2Cn1c(nnc1S2)C45(CC3CC(CC(C3)C4)C5)
- Standard InChI
- InChI=1S/C15H21N3S/c1-9-8-18-13(16-17-14(18)19-9)15-5-10-2-11(6-15)4-12(3-10)7-15/h9-12H,2-8H2,1H3
- Stored Murcko scaffold
- n1nc(n2c1SCC2)C34CC5CC(CC(C5)C3)C4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.414 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.321
- 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 · 4265069