Molecule card · MolClass #31338
14727676
14727676: 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
- 14727676Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31338
- InChIKey
- QBICSAQNFIREBY-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN3N=NC2C(=O)N(c1ccccc1)C(=O)C23)N5N=C(CC5(c4ccccc4))c7cccc6ccccc67
- Standard InChI
- InChI=1S/C31H24N6O3/c38-27(19-35-29-28(32-34-35)30(39)36(31(29)40)22-14-5-2-6-15-22)37-26(21-11-3-1-4-12-21)18-25(33-37)24-17-9-13-20-10-7-8-16-23(20)24/h1-17,26,28-29H,18-19H2
- Stored Murcko scaffold
- N1=NC2[CH]N([CH]C2N1C[CH]N3N=C(c4cccc5ccccc54)CC3c6ccccc6)c7ccccc7
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 528.562 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.15
- 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 · 14727676