Molecule card · MolClass #30934
7966212
7966212: 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
- 7966212Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30934
- InChIKey
- GVKMPJSPLNJEAQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cn2ncc1ccccc12)N4CCc3ccccc34
- Standard InChI
- InChI=1S/C17H15N3O/c21-17(19-10-9-13-5-1-3-7-15(13)19)12-20-16-8-4-2-6-14(16)11-18-20/h1-8,11H,9-10,12H2
- Stored Murcko scaffold
- n1cc2ccccc2n1C[CH]N3c4ccccc4CC3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 277.321 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.679
- 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 · 7966212