Molecule card · MolClass #19515

1026

1026: 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: 19515
InChIKey: JGDZWFWOFXHEPP-CTDXOEGXSA-N
Canonical SMILES: NC(N)=NCCCC(NC(=O)C2CCCN2(C(=O)C(N)Cc1ccccc1))C(=O)CCC(=O)N3CCCCC3
Standard InChI: InChI=1S/C28H43N7O4/c29-21(19-20-9-3-1-4-10-20)27(39)35-18-8-12-23(35)26(38)33-22(11-7-15-32-28(30)31)24(36)13-14-25(37)34-16-5-2-6-17-34/h1,3-4,9-10,21-23H,2,5-8,11-19,29H2,(H,33,38)(H4,30,31,32)/t21-,22?,23+/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CC[CH]N2CCCC2[CH]NC[CH]CC[CH]N3CCCCC3

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 177.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 541.687 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.078; 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 · 1026