Molecule card · MolClass #28444
860983
860983: 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
- 860983Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28444
- InChIKey
- SKVJABCJKKPAIP-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)C1CCN(CC1)C3OC(=O)c2ccccc23
- Standard InChI
- InChI=1S/C14H16N2O3/c15-12(17)9-5-7-16(8-6-9)13-10-3-1-2-4-11(10)14(18)19-13/h1-4,9,13H,5-8H2,(H2,15,17)
- Stored Murcko scaffold
- O1[CH]c2ccccc2C1N3CCCCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 260.289 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.927
- 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 · 860983