Molecule card · MolClass #21180

2752

2752: 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: 21180
InChIKey: DVYIULBOKDTDLP-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)C1CCC(CC1)NC4=NC(=C(c2ccccc2)N(CC(=O)NCc3ccc(cc3)C(=N)N)C4(=O))Cl
Standard InChI: InChI=1S/C30H37ClN6O2/c1-30(2,3)22-13-15-23(16-14-22)35-28-29(39)37(25(26(31)36-28)20-7-5-4-6-8-20)18-24(38)34-17-19-9-11-21(12-10-19)27(32)33/h4-12,22-23H,13-18H2,1-3H3,(H3,32,33)(H,34,38)(H,35,36)
Stored Murcko scaffold: N=1C=C(c2ccccc2)N([CH]C1NC3CCCCC3)C[CH]NCc4ccccc4

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.

1208#19697

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 549.108 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.982; 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 · 2752