Molecule card · MolClass #19845

1356

1356: 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: 19845
InChIKey: AEEBLJJSCIGASF-UHFFFAOYSA-N
Canonical SMILES: CC3=CN=C(NCCc1ccncc1)C(=O)N3(CC(=O)NCc2ccc(N)nc2(C))
Standard InChI: InChI=1S/C21H25N7O2/c1-14-11-26-20(24-10-7-16-5-8-23-9-6-16)21(30)28(14)13-19(29)25-12-17-3-4-18(22)27-15(17)2/h3-6,8-9,11H,7,10,12-13H2,1-2H3,(H2,22,27)(H,24,26)(H,25,29)
Stored Murcko scaffold: n1ccc(cc1)CCNC2=NC=CN([CH]2)C[CH]NCc3cnccc3

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 407.47 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.28; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 1356