Molecule card · MolClass #5012

194590-84-6

194590-84-6: 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: 5012
InChIKey: SIVDBALHJJBGLN-UHFFFAOYSA-N
Canonical SMILES: COCCN(CCOC)c1cc(NC(C)=O)c(cc1(OC))n2nc3c(n2)c(c(N)cc3Br)Cl
Standard InChI: InChI=1S/C21H26BrClN6O4/c1-12(30)25-15-10-17(28(5-7-31-2)6-8-32-3)18(33-4)11-16(15)29-26-20-13(22)9-14(24)19(23)21(20)27-29/h9-11H,5-8,24H2,1-4H3,(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
215245-16-2#4880
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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 541.826 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.797; 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 · 194590-84-6