Molecule card · MolClass #18769

253

253: 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: 18769
InChIKey: MTZGOMUZAAZNCZ-UHFFFAOYSA-N
Canonical SMILES: CC4=CC=C(NC(=O)CC(c1ccccc1)c2ccccc2)C(=O)N4(CC(=O)NCC3CCN(CC3)C(=N)N)
Standard InChI: InChI=1S/C30H36N6O3/c1-21-12-13-26(29(39)36(21)20-28(38)33-19-22-14-16-35(17-15-22)30(31)32)34-27(37)18-25(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-13,22,25H,14-20H2,1H3,(H3,31,32)(H,33,38)(H,34,37)
Stored Murcko scaffold: c1ccc(cc1)C(c2ccccc2)C[CH]NC3=CC=CN([CH]3)C[CH]NCC4CCNCC4

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: 9; 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: 131.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 528.646 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.661; 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 · 253