Molecule card · MolClass #22435

4076

4076: 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: 22435
InChIKey: IMDBNXVGVFXYFG-LPMVOBIJSA-N
Canonical SMILES: NC(=N)C3CCCC(NC(=O)CN2CCCC(NS(=O)(=O)NC1CCCCC1)C2(=O))C3(O)
Standard InChI: InChI=1S/C20H36N6O5S/c21-19(22)14-8-4-9-15(18(14)28)23-17(27)12-26-11-5-10-16(20(26)29)25-32(30,31)24-13-6-2-1-3-7-13/h13-16,18,24-25,28H,1-12H2,(H3,21,22)(H,23,27)/t14?,15-,16-,18?/m0/s1
Stored Murcko scaffold: S(NC1[CH]N(C[CH]NC2CCCCC2)CCC1)NC3CCCCC3

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 186.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 472.604 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.59; 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 · 4076