Molecule card · MolClass #19506

1017

1017: 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: 19506
InChIKey: QMRJOIUGPCVZPH-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc2cc(ccc2(c1))OC(=O)c3ccc(cc3)NC4=NCCN4
Standard InChI: InChI=1S/C21H19N5O2/c22-19(23)16-2-1-15-12-18(8-5-14(15)11-16)28-20(27)13-3-6-17(7-4-13)26-21-24-9-10-25-21/h1-8,11-12H,9-10H2,(H3,22,23)(H2,24,25,26)
Stored Murcko scaffold: N1=C(Nc2ccc([CH]Oc3ccc4ccccc4c3)cc2)NCC1

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 373.409 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.816; 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.

Thrombin Molecule Binding
Dataset #14 · 1017