Molecule card · MolClass #4880

215245-16-2

215245-16-2: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 4880
InChIKey: CVBXOARNTJWWLQ-UHFFFAOYSA-N
Canonical SMILES: CCN(CCC#N)c1cc(NC(C)=O)c(cc1(OC))n2nc3c(n2)c(c(N)cc3Br)Cl
Standard InChI: InChI=1S/C20H21BrClN7O2/c1-4-28(7-5-6-23)16-9-14(25-11(2)30)15(10-17(16)31-3)29-26-19-12(21)8-13(24)18(22)20(19)27-29/h8-10H,4-5,7,24H2,1-3H3,(H,25,30)
Stored Murcko scaffold: n1c2ccccc2nn1-c3ccccc3

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.

25973-55-1#2710
194590-84-6#5012
1920953#13514
1925649#17340
1280147#17730
24834940#30439
49645112#31447
4262953#31471
49642934#33554
24804230#49434
24803606#49439

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 122.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 506.784 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.251; 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.

Toxicity Benchmark
Dataset #5 · 215245-16-2