Molecule card · MolClass #20649

2187

2187: 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: 20649
InChIKey: TWEWLGCOQPUDAQ-FOUYOVOOSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)C2CCN3CCC(N)(Cc1ccccc1)C(=O)N23)C(=O)C(=O)NCCc4ccccc4
Standard InChI: InChI=1S/C30H40N8O4/c31-29(32)35-16-7-12-23(25(39)27(41)34-17-13-21-8-3-1-4-9-21)36-26(40)24-14-18-37-19-15-30(33,28(42)38(24)37)20-22-10-5-2-6-11-22/h1-6,8-11,23-24H,7,12-20,33H2,(H,34,41)(H,36,40)(H4,31,32,35)/t23-,24-,30+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CCN[CH][CH]CN[CH]C2N3[CH]C(Cc4ccccc4)CCN3CC2

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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 186.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 576.691 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.059; 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 · 2187