Molecule card · MolClass #20828

2380

2380: 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: 20828
InChIKey: HCCBFHWVJLYTSL-UHFFFAOYSA-N
Canonical SMILES: CCC1(N)(C(=O)N2C(C=CC(C(=O)NC(CCCCN)C(=O)C(N)=O)N2(C1(=O)))Cc3ccccc3)
Standard InChI: InChI=1S/C24H32N6O5/c1-2-24(27)22(34)29-16(14-15-8-4-3-5-9-15)11-12-18(30(29)23(24)35)21(33)28-17(10-6-7-13-25)19(31)20(26)32/h3-5,8-9,11-12,16-18H,2,6-7,10,13-14,25,27H2,1H3,(H2,26,32)(H,28,33)
Stored Murcko scaffold: c1ccc(cc1)CC2C=CCN3[CH]C[CH]N32

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 181.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 484.549 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.564; 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 · 2380