Molecule card · MolClass #31441
7977857
7977857: 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
- 7977857Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31441
- InChIKey
- FSXOGUOMTCNYMK-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C=2C(=O)CCN3c1ccccc1N(C)C=23
- Standard InChI
- InChI=1S/C15H16N2O3/c1-3-20-15(19)13-12(18)8-9-17-11-7-5-4-6-10(11)16(2)14(13)17/h4-7H,3,8-9H2,1-2H3
- Stored Murcko scaffold
- c1ccc2c(c1)NC3=C[CH]CCN32
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
- 5
- 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
- 49.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.3 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.7
- 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 · 7977857