Molecule card · MolClass #32899
51089315
51089315: 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
- 51089315Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32899
- InChIKey
- NHAKOTWANXVUSP-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)CCN2C(=O)N=C(C=1CCCCC=12)SCC(=O)N4CCc3ccccc34
- Standard InChI
- InChI=1S/C22H28N4O2S/c1-24(2)13-14-26-19-10-6-4-8-17(19)21(23-22(26)28)29-15-20(27)25-12-11-16-7-3-5-9-18(16)25/h3,5,7,9H,4,6,8,10-15H2,1-2H3
- Stored Murcko scaffold
- n1cnc2c(c1SC[CH]N3c4ccccc4CC3)CCCC2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 412.55 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.488
- 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 · 51089315