Molecule card · MolClass #21692

3279

3279: 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: 21692
InChIKey: CVLTZWVWHRNSEJ-HHHXNRCGSA-N
Canonical SMILES: CC(C)C(NCC(=O)O)C(=O)NC2(Cc1ccccc1c3ccccc3(C2))C(=O)NCc4ccc(cc4)C(=N)N
Standard InChI: InChI=1S/C31H35N5O4/c1-19(2)27(34-18-26(37)38)29(39)36-31(30(40)35-17-20-11-13-21(14-12-20)28(32)33)15-22-7-3-5-9-24(22)25-10-6-4-8-23(25)16-31/h3-14,19,27,34H,15-18H2,1-2H3,(H3,32,33)(H,35,40)(H,36,39)(H,37,38)/t27-/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2Cc3ccccc3-c4ccccc4C2

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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 541.642 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.329; 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 · 3279