Molecule card · MolClass #21753

3347

3347: 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: 21753
InChIKey: LVMBVJXKKILQII-PKTZIBPZSA-N
Canonical SMILES: CC(C)C(NCC(=O)O)C(=O)NC(C1Cc2ccccc2(C1))C(=O)NCc3ccc(cc3)C(=N)N
Standard InChI: InChI=1S/C26H33N5O4/c1-15(2)22(29-14-21(32)33)26(35)31-23(20-11-18-5-3-4-6-19(18)12-20)25(34)30-13-16-7-9-17(10-8-16)24(27)28/h3-10,15,20,22-23,29H,11-14H2,1-2H3,(H3,27,28)(H,30,34)(H,31,35)(H,32,33)/t22-,23+/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]CC2Cc3ccccc3C2

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: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 479.572 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.066; 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 · 3347