Molecule card · MolClass #14922
1672539
1672539: 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
- 14922
- InChIKey
- BGHMQJNQNVEFAL-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cc1ccccc1)NN2C(=O)c5ccccc5(NC2SCC3CC(=O)N4CCCCC4(N3))
- Standard InChI
- InChI=1S/C25H19N5O3S/c31-22(14-17-8-2-1-3-9-17)28-30-24(33)19-10-4-5-11-20(19)27-25(30)34-16-18-15-23(32)29-13-7-6-12-21(29)26-18/h1-13,15H,14,16H2,(H,28,31)
- Stored Murcko scaffold
- N1=C(SCC=2N=C3C=CC=CN3[CH]C2)N([CH]c4ccccc14)N[CH]Cc5ccccc5
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 469.517 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.951
- 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 · 1672539