Molecule card · MolClass #20512

2041

2041: 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: 20512
InChIKey: OGNNSGGTULXEBC-KPDIKFHESA-N
Canonical SMILES: CCC(C)C(NC(=O)C3CCCN3(C(=O)C2CCCN2(C(=O)c1cc(O)ccc1(O))))C(=O)NC(CC)C(=O)O
Standard InChI: InChI=1S/C27H38N4O8/c1-4-15(3)22(24(35)28-18(5-2)27(38)39)29-23(34)19-8-6-12-30(19)26(37)20-9-7-13-31(20)25(36)17-14-16(32)10-11-21(17)33/h10-11,14-15,18-20,22,32-33H,4-9,12-13H2,1-3H3,(H,28,35)(H,29,34)(H,38,39)/t15?,18?,19-,20-,22-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)[CH]N2CCCC2[CH]N3CCCC3

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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 176.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 546.614 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.088; 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 · 2041