Molecule card · MolClass #22740

4392

4392: 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: 22740
InChIKey: BVFJBDGQTFTUOZ-GIFYUCOESA-N
Canonical SMILES: CCC(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)N(CCCCCCN)C2CSCCC2(=O)
Standard InChI: InChI=1S/C26H42N4O3S/c1-3-19(2)24(28)25(32)29-21(17-20-11-7-6-8-12-20)26(33)30(15-10-5-4-9-14-27)22-18-34-16-13-23(22)31/h6-8,11-12,19,21-22,24H,3-5,9-10,13-18,27-28H2,1-2H3,(H,29,32)/t19?,21-,22?,24+/m0/s1
Stored Murcko scaffold: [N]([CH]CCc1ccccc1)C2[CH]CCSC2

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 143.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 490.704 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.638; 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 · 4392