Molecule card · MolClass #21981

3587

3587: 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: 21981
InChIKey: NAHCRFUJCSCBRC-KKQPZGKBSA-N
Canonical SMILES: CC(=O)NC(Cc1ccccc1)C(=O)NC(Cc3cccc2ccccc23)C(=O)NC4CCCN(C(=N)N)C4(O)
Standard InChI: InChI=1S/C30H36N6O4/c1-19(37)33-25(17-20-9-3-2-4-10-20)27(38)35-26(18-22-13-7-12-21-11-5-6-14-23(21)22)28(39)34-24-15-8-16-36(29(24)40)30(31)32/h2-7,9-14,24-26,29,40H,8,15-18H2,1H3,(H3,31,32)(H,33,37)(H,34,39)(H,35,38)/t24-,25-,26-,29?/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CC[CH]NC([CH]NC2CNCCC2)Cc3cccc4ccccc43

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 160.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 544.646 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.418; 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 · 3587