Molecule card · MolClass #30649
47200621
47200621: 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
- 47200621Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30649
- InChIKey
- DRPGCHVIBTXLCI-RAXLEYEMSA-N
- Canonical SMILES
- OCCCNC=C1C(=O)CC(CC1(=O))c2ccccc2Cl
- Standard InChI
- InChI=1S/C16H18ClNO3/c17-14-5-2-1-4-12(14)11-8-15(20)13(16(21)9-11)10-18-6-3-7-19/h1-2,4-5,10-11,18-19H,3,6-9H2/b13-10-
- Stored Murcko scaffold
- c1ccc(cc1)C2C[CH][CH][CH]C2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.773 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.301
- 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 · 47200621