Molecule card · MolClass #20359

1885

1885: 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: 20359
InChIKey: MLDAHNABORMCIW-UMVYAPTFSA-N
Canonical SMILES: CC(NC(=O)C(CO)NC(=O)c1cccs1)C(=O)NC(Cc2ccc(cc2)NC(=N)N)P(=O)(Oc3ccccc3)Oc4ccccc4
Standard InChI: InChI=1S/C32H35N6O7PS/c1-21(35-30(41)26(20-39)37-31(42)27-13-8-18-47-27)29(40)38-28(19-22-14-16-23(17-15-22)36-32(33)34)46(43,44-24-9-4-2-5-10-24)45-25-11-6-3-7-12-25/h2-18,21,26,28,39H,19-20H2,1H3,(H,35,41)(H,37,42)(H,38,40)(H4,33,34,36)/t21-,26+,28?/m0/s1
Stored Murcko scaffold: O(c1ccccc1)P(Oc2ccccc2)C(N[CH]CN[CH]CN[CH]c3sccc3)Cc4ccccc4

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: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 19; CDK 2.12 · 2026-08-19
Topological polar surface area: 243.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 678.697 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.006; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 1885