Molecule card · MolClass #21897

3498

3498: 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: 21897
InChIKey: OLGVWYLOAKWWFC-CABCVRRESA-N
Canonical SMILES: CSCCC(NC(=O)C1CCCN1)C(=O)NCc2ccc(cc2)C(=N)N
Standard InChI: InChI=1S/C18H27N5O2S/c1-26-10-8-15(23-18(25)14-3-2-9-21-14)17(24)22-11-12-4-6-13(7-5-12)16(19)20/h4-7,14-15,21H,2-3,8-11H2,1H3,(H3,19,20)(H,22,24)(H,23,25)/t14-,15+/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]CN[CH]C2NCCC2

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.

4747#23078

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 145.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 377.506 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.594; 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 · 3498