Molecule card · MolClass #19235

725

725: 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: 19235
InChIKey: PPGSQSKCBIXCMW-UNMCSNQZSA-N
Canonical SMILES: CN(C1CCC=CCC1)C(CC(=O)O)C(=O)N3CCCCC3(CCOC2CCN(CC2)C(=N)N)
Standard InChI: InChI=1S/C25H43N5O4/c1-28(19-8-4-2-3-5-9-19)22(18-23(31)32)24(33)30-14-7-6-10-20(30)13-17-34-21-11-15-29(16-12-21)25(26)27/h2-3,19-22H,4-18H2,1H3,(H3,26,27)(H,31,32)/t20-,22-/m0/s1
Stored Murcko scaffold: O(CCC1N([CH]CNC2CCC=CCC2)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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 477.641 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.803; 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 · 725