Molecule card · MolClass #18951

438

438: 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: 18951
InChIKey: DIYAJKVRYNUFBW-KPDIKFHESA-N
Canonical SMILES: CCC(C)C(NC(=O)C2CSCN2(C(=O)C(CCCCN)NC(=O)c1cc(O)ccc1(O)))C(=O)NC(CC)C(=O)O
Standard InChI: InChI=1S/C27H41N5O8S/c1-4-15(3)22(25(37)29-18(5-2)27(39)40)31-24(36)20-13-41-14-32(20)26(38)19(8-6-7-11-28)30-23(35)17-12-16(33)9-10-21(17)34/h9-10,12,15,18-20,22,33-34H,4-8,11,13-14,28H2,1-3H3,(H,29,37)(H,30,35)(H,31,36)(H,39,40)/t15?,18?,19-,20-,22-/m0/s1
Stored Murcko scaffold: S1CN([CH]CN[CH]c2ccccc2)CC1

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: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 19; CDK 2.12 · 2026-08-19
Topological polar surface area: 236.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 595.71 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.112; 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 · 438