Molecule card · MolClass #29547
7976903
7976903: 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
- 7976903Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29547
- InChIKey
- MDCRZNOMFMQRMO-UHFFFAOYSA-N
- Canonical SMILES
- CCCC(=O)C=1C(=O)CC(CC(C)SCC)CC=1N2CCCC2
- Standard InChI
- InChI=1S/C19H31NO2S/c1-4-8-17(21)19-16(20-9-6-7-10-20)12-15(13-18(19)22)11-14(3)23-5-2/h14-15H,4-13H2,1-3H3
- Stored Murcko scaffold
- C=1[CH]CCCC1N2CCCC2
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.
- 14743783#33478
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.522 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.962
- 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 · 7976903