Molecule card · MolClass #18910

397

397: 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: 18910
InChIKey: FHHRDQVLTRQFRC-IYEAGRQSSA-N
Canonical SMILES: CCC(C)C(NC(=O)C(CCCCN)NC(=O)c1cc(O)ccc1(O))C(=O)NCC(=O)NC(CC)C(=O)O
Standard InChI: InChI=1S/C25H39N5O8/c1-4-14(3)21(24(36)27-13-20(33)28-17(5-2)25(37)38)30-23(35)18(8-6-7-11-26)29-22(34)16-12-15(31)9-10-19(16)32/h9-10,12,14,17-18,21,31-32H,4-8,11,13,26H2,1-3H3,(H,27,36)(H,28,33)(H,29,34)(H,30,35)(H,37,38)/t14?,17?,18-,21-/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: 20; CDK 2.12 · 2026-08-19
Topological polar surface area: 220.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 537.607 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.76; 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 · 397