Molecule card · MolClass #32117
7977105
7977105: 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
- 7977105Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32117
- InChIKey
- HJLSBIOYAYQNPN-GIJQJNRQSA-N
- Canonical SMILES
- CC(=NO)c1ccc(cc1)N2C(=O)C3CC=C(CC3(C2(=O)))Cl
- Standard InChI
- InChI=1S/C16H15ClN2O3/c1-9(18-22)10-2-5-12(6-3-10)19-15(20)13-7-4-11(17)8-14(13)16(19)21/h2-6,13-14,22H,7-8H2,1H3/b18-9+
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]C3CC=CCC3[CH]2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 69.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.755 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.551
- 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 · 7977105