Molecule card · MolClass #19248

738

738: 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: 19248
InChIKey: UBHFIMZNODJJLQ-BMTNDILFSA-N
Canonical SMILES: CN5CC(=O)N(CC(=O)NC(CC1CCCN(C1)C(=N)N)C(=O)c2nccs2)C(Cc3ccc4ccccc4(c3))C5(=O)
Standard InChI: InChI=1S/C30H35N7O4S/c1-35-18-26(39)37(24(29(35)41)15-19-8-9-21-6-2-3-7-22(21)13-19)17-25(38)34-23(27(40)28-33-10-12-42-28)14-20-5-4-11-36(16-20)30(31)32/h2-3,6-10,12-13,20,23-24H,4-5,11,14-18H2,1H3,(H3,31,32)(H,34,38)/t20?,23-,24-/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]C(N[CH]CN2[CH]C[N][CH]C2Cc3ccc4ccccc4c3)CC5CNCCC5

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 181.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 589.711 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.092; 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 · 738