Molecule card · MolClass #22629

4277

4277: 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: 22629
InChIKey: SMCWHXXIZJLEPX-UHFFFAOYSA-N
Canonical SMILES: NC(=N)Nc1cccc(c1)OC(=O)C2=Cc3cc(ccc3(OC2(=O)))CCl
Standard InChI: InChI=1S/C18H14ClN3O4/c19-9-10-4-5-15-11(6-10)7-14(17(24)26-15)16(23)25-13-3-1-2-12(8-13)22-18(20)21/h1-8H,9H2,(H4,20,21,22)
Stored Murcko scaffold: O([CH]C=1[CH]Oc2ccccc2C1)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.

60#18579
1799#20273
1826#20300
1844#20318
1850#20324

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 371.775 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.018; 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 · 4277