Molecule card · MolClass #16010
1954564
1954564: 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
- 16010
- InChIKey
- WRYCIQSBPOUESM-UHFFFAOYSA-N
- Canonical SMILES
- O=C5CCCC6C1CC(CN(C1)c3ccc(cc3(NC(=O)C2CCNCC2))C(=O)NC4CCC(CN4)Br)CN56
- Standard InChI
- InChI=1S/C29H25BrN6O3/c30-22-5-7-26(32-14-22)34-29(39)20-4-6-25(23(13-20)33-28(38)19-8-10-31-11-9-19)35-15-18-12-21(17-35)24-2-1-3-27(37)36(24)16-18/h1-11,13-14,18,21H,12,15-17H2,(H,33,38)(H,32,34,39)
- Stored Murcko scaffold
- n1ccc(cc1)[CH]Nc2cc(ccc2N3CC4C5=CC=C[CH]N5CC(C3)C4)[CH]Nc6ncccc6
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 585.452 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.062
- 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 · 1954564