Molecule card · MolClass #24586

K844-1068

K844-1068: 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

Imported compound names: K844-1068Compound aggregation · compound_name
MolClass ID: 24586
InChIKey: VMJZBJHRVJJYTG-UHFFFAOYSA-N
Canonical SMILES: CNC(=O)c4ccccc4(NC(=O)C1=C(O)c3cccc2CCN(C1(=O))c23)
Standard InChI: InChI=1S/C20H17N3O4/c1-21-18(25)12-6-2-3-8-14(12)22-19(26)15-17(24)13-7-4-5-11-9-10-23(16(11)13)20(15)27/h2-8,24H,9-10H2,1H3,(H,21,25)(H,22,26)
Stored Murcko scaffold: c1ccc(cc1)N[CH]C2=Cc3cccc4c3N([CH]2)CC4

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.

NS(=O)(=O)c1ccccc1NC(=O)C1=C(O)c2cccc3CCN(C1=O)c32#151742

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 363.367 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.302; 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.

Compound aggregation
Dataset #16 · K844-1068