Molecule card · MolClass #27874
49666028
49666028: 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
- 49666028Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27874
- InChIKey
- SKSMOJQROXCHSE-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)C1=CN(C(=O)NC1(=O))N2CCCCC2
- Standard InChI
- InChI=1S/C11H15N3O3/c1-8(15)9-7-14(11(17)12-10(9)16)13-5-3-2-4-6-13/h7H,2-6H2,1H3,(H,12,16,17)
- Stored Murcko scaffold
- C=1[CH]N[CH]N(C1)N2CCCCC2
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
- 6
- 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
- 69.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 237.256 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.112
- 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 · 49666028