Molecule card · MolClass #22554

4201

4201: 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: 22554
InChIKey: FDCMTFXAOZKYKQ-QWAKEFERSA-N
Canonical SMILES: NC(=N)N1CCC(CC1)OCCC2CCCCN2C(=O)C(CC(=O)O)NCC3CCCCC3
Standard InChI: InChI=1S/C24H43N5O4/c25-24(26)28-13-9-20(10-14-28)33-15-11-19-8-4-5-12-29(19)23(32)21(16-22(30)31)27-17-18-6-2-1-3-7-18/h18-21,27H,1-17H2,(H3,25,26)(H,30,31)/t19?,21-/m0/s1
Stored Murcko scaffold: O(CCC1N([CH]CNCC2CCCCC2)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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 465.63 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.128; 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 · 4201