Molecule card · MolClass #20605

2139

2139: 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: 20605
InChIKey: AYWIUHKKDARFIP-GOSISDBHSA-N
Canonical SMILES: CC4=CC=2CC(CC1CCC1)C(=O)NC=2C(=O)N4(CC(=O)NCc3ccc(N)nc3(C))
Standard InChI: InChI=1S/C23H29N5O3/c1-13-8-17-10-18(9-15-4-3-5-15)22(30)27-21(17)23(31)28(13)12-20(29)25-11-16-6-7-19(24)26-14(16)2/h6-8,15,18H,3-5,9-12H2,1-2H3,(H2,24,26)(H,25,29)(H,27,30)/t18-/m1/s1
Stored Murcko scaffold: n1cccc(c1)CN[CH]CN2C=CC3=C([CH]2)N[CH]C(C3)CC4CCC4

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 423.509 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.928; 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 · 2139