Molecule card · MolClass #27529
14742358
14742358: 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
- 14742358Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27529
- InChIKey
- VBKDCCYHJRMCOJ-UHFFFAOYSA-N
- Canonical SMILES
- CCCC[N+]12(CCC(CC1)C(C2)C(=O)c3cccs3)
- Standard InChI
- InChI=1S/C16H24NOS/c1-2-3-8-17-9-6-13(7-10-17)14(12-17)16(18)15-5-4-11-19-15/h4-5,11,13-14H,2-3,6-10,12H2,1H3/q+1
- Stored Murcko scaffold
- s1cccc1[CH]C2C[NH+]3CCC2CC3
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
- 1
- 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
- 45.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.435 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.201
- 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 · 14742358