Molecule card · MolClass #34203
51090104
51090104: 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
- 51090104Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34203
- InChIKey
- ZVXZHQCFSPCKBT-UHFFFAOYSA-N
- Canonical SMILES
- CC1C(=O)N3CCCc2cc(cc1c23)S(=O)(=O)N4CCCCC4
- Standard InChI
- InChI=1S/C17H22N2O3S/c1-12-15-11-14(23(21,22)18-7-3-2-4-8-18)10-13-6-5-9-19(16(13)15)17(12)20/h10-12H,2-9H2,1H3
- Stored Murcko scaffold
- S(c1cc2c3c(c1)CCCN3[CH]C2)N4CCCCC4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.435 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.295
- 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 · 51090104