Molecule card · MolClass #19194

684

684: 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: 19194
InChIKey: FOTULSFTUPGWSA-NNBQYGFHSA-N
Canonical SMILES: NC(=N)N1CCC(CC1)OCCC2CCCCN2C(=O)C(CC(=O)O)NC3CCCC3
Standard InChI: InChI=1S/C22H39N5O4/c23-22(24)26-12-8-18(9-13-26)31-14-10-17-7-3-4-11-27(17)21(30)19(15-20(28)29)25-16-5-1-2-6-16/h16-19,25H,1-15H2,(H3,23,24)(H,28,29)/t17?,19-/m0/s1
Stored Murcko scaffold: O(CCC1N([CH]CNC2CCCC2)CCCC1)C3CCNCC3

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 437.577 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.371; 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 · 684