Molecule card · MolClass #31760
4250198
4250198: 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
- 4250198Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31760
- InChIKey
- CRCJRYPVMJPHPX-UHFFFAOYSA-N
- Canonical SMILES
- CC3=CC(=O)N4N=C(N2CCCC2(C(=O)NCCCN1CCCCC1))SC4(=N3)
- Standard InChI
- InChI=1S/C19H28N6O2S/c1-14-13-16(26)25-18(21-14)28-19(22-25)24-12-5-7-15(24)17(27)20-8-6-11-23-9-3-2-4-10-23/h13,15H,2-12H2,1H3,(H,20,27)
- Stored Murcko scaffold
- N=1C=C[CH]N2N=C(SC12)N3CCCC3[CH]NCCCN4CCCCC4
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.
- 4251613#40381
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.531 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.791
- 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 · 4250198