Molecule card · MolClass #20366

1895

1895: 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: 20366
InChIKey: MVGFWGOPAJYKTG-IVAFLUGOSA-N
Canonical SMILES: CCC(C)CC(NCC(=O)O)C(=O)NC1(Cc2ccccc2(C1))C(=O)NCc3ccc(cc3)C(=N)N
Standard InChI: InChI=1S/C27H35N5O4/c1-3-17(2)12-22(30-16-23(33)34)25(35)32-27(13-20-6-4-5-7-21(20)14-27)26(36)31-15-18-8-10-19(11-9-18)24(28)29/h4-11,17,22,30H,3,12-16H2,1-2H3,(H3,28,29)(H,31,36)(H,32,35)(H,33,34)/t17?,22-/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2Cc3ccccc3C2

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.

1877#20351
1882#20356
1894#20365
3032#21451
3064#21483
3289#21701
4580#22920
4727#23059

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: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 493.599 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.738; 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 · 1895