Molecule card · MolClass #17608
1981347
1981347: 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
- MolClass ID
- 17608
- InChIKey
- JSRAEIPASZSUPL-ALQBTCKLSA-N
- Canonical SMILES
- O=C7c5ccc(NN=Cc2c3ccccc3(cc1ccccc12))c4cccc(c45)c8nc6ccccc6n78
- Standard InChI
- InChI=1S/C33H20N4O/c38-33-26-16-17-28(24-12-7-13-25(31(24)26)32-35-29-14-5-6-15-30(29)37(32)33)36-34-19-27-22-10-3-1-8-20(22)18-21-9-2-4-11-23(21)27/h1-19,36H/b34-19+
- Stored Murcko scaffold
- N(=Cc1c2ccccc2cc3ccccc31)Nc4ccc5[CH]n6c(nc7ccccc76)-c8cccc4c58
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 488.539 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 9.35
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1981347