Molecule card · MolClass #31183
856128
856128: 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
- 856128Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31183
- InChIKey
- FVKZTBYVXUIROP-UHFFFAOYSA-N
- Canonical SMILES
- CC3C2C(c1ccccc1)N(C)C(=O)N(C)C2N(C)C(=O)N3(C)
- Standard InChI
- InChI=1S/C17H24N4O2/c1-11-13-14(12-9-7-6-8-10-12)19(3)17(23)21(5)15(13)20(4)16(22)18(11)2/h6-11,13-15H,1-5H3
- Stored Murcko scaffold
- [N]1[CH][N]C2[N][CH][N]C(c3ccccc3)C2C1
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.399 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.317
- 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 · 856128