Molecule card · MolClass #18890

377

377: 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: 18890
InChIKey: MTASVLOFJYUNTQ-ZJWCPWMHSA-N
Canonical SMILES: CCC(C)C(NC(=O)C(CCCCN)NC(=O)c1cc(O)ccc1(O))C(=O)NCCC(=O)NC(CC)C(=O)O
Standard InChI: InChI=1S/C26H41N5O8/c1-4-15(3)22(25(37)28-13-11-21(34)29-18(5-2)26(38)39)31-24(36)19(8-6-7-12-27)30-23(35)17-14-16(32)9-10-20(17)33/h9-10,14-15,18-19,22,32-33H,4-8,11-13,27H2,1-3H3,(H,28,37)(H,29,34)(H,30,35)(H,31,36)(H,38,39)/t15?,18?,19-,22-/m0/s1
Stored Murcko scaffold: c1ccccc1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 8; CDK 2.12 · 2026-08-19
Rotatable bonds: 21; CDK 2.12 · 2026-08-19
Topological polar surface area: 220.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 551.633 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.602; CDK 2.12 · 2026-08-19

Saved model predictions

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 377