Molecule card · MolClass #18912

399

399: 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: 18912
InChIKey: DUMSRSLPMAIPHR-NIYJGHKDSA-N
Canonical SMILES: CCN(CC)C(=O)c1cccc(c1)c3ccc4CC2C(C(CCCCC(=N)N)C(=O)N2(C(=O)N(C)C))c4(c3)
Standard InChI: InChI=1S/C30H39N5O3/c1-5-34(6-2)28(36)22-11-9-10-19(16-22)20-14-15-21-18-25-27(24(21)17-20)23(12-7-8-13-26(31)32)29(37)35(25)30(38)33(3)4/h9-11,14-17,23,25,27H,5-8,12-13,18H2,1-4H3,(H3,31,32)/t23-,25+,27+/m1/s1
Stored Murcko scaffold: [N]1[CH]CC2c3cc(ccc3CC12)-c4ccccc4

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.

379#18892
394#18907
424#18937
2326#20775

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 517.663 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.768; 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 · 399