Molecule card · MolClass #22900

4560

4560: 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: 22900
InChIKey: ALVYBVAQSFMTGH-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc2cc(ccc2(c1))C6CC6(c4ccc5CCN=C(c3ccccc3)c5(c4))
Standard InChI: InChI=1S/C29H25N3/c30-29(31)24-11-8-20-14-22(10-7-21(20)15-24)25-17-26(25)23-9-6-18-12-13-32-28(27(18)16-23)19-4-2-1-3-5-19/h1-11,14-16,25-26H,12-13,17H2,(H3,30,31)
Stored Murcko scaffold: N1=C(c2ccccc2)c3cc(ccc3CC1)C4CC4c5ccc6ccccc6c5

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 415.53 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.951; 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 · 4560