Molecule card · MolClass #18512
1978966
1978966: 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
- 18512
- InChIKey
- AIKPUTANHGLNFK-YUMHPJSZSA-N
- Canonical SMILES
- O=C(NCc1ccco1)C(=Cc3cn(nc3(c2ccccc2))c4ccccc4)NC(=O)c5ccc(cc5Cl)Cl
- Standard InChI
- InChI=1S/C30H22Cl2N4O3/c31-22-13-14-25(26(32)17-22)29(37)34-27(30(38)33-18-24-12-7-15-39-24)16-21-19-36(23-10-5-2-6-11-23)35-28(21)20-8-3-1-4-9-20/h1-17,19H,18H2,(H,33,38)(H,34,37)/b27-16-
- Stored Murcko scaffold
- n1c(-c2ccccc2)c(C=C([CH]NCc3occc3)N[CH]c4ccccc4)cn1-c5ccccc5
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 557.428 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.238
- 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 · 1978966