Molecule card · MolClass #22500

4143

4143: 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: 22500
InChIKey: BYKNECSROBDKTG-GFOWMXPYSA-N
Canonical SMILES: CN(CC(=O)NC(CC1CCNCC1)C(=O)c2nccs2)C(=O)C(CC3CCCCC3)NCC(=O)O
Standard InChI: InChI=1S/C25H39N5O5S/c1-30(25(35)20(28-15-22(32)33)14-17-5-3-2-4-6-17)16-21(31)29-19(13-18-7-9-26-10-8-18)23(34)24-27-11-12-36-24/h11-12,17-20,26,28H,2-10,13-16H2,1H3,(H,29,31)(H,32,33)/t19?,20-/m1/s1
Stored Murcko scaffold: n1ccsc1[CH]C(N[CH]C[N][CH]CCC2CCCCC2)CC3CCNCC3

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 168.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 521.675 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.767; 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 · 4143