Molecule card · MolClass #21520

3102

3102: 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: 21520
InChIKey: VYDDQNBUEWMIFT-UHFFFAOYSA-N
Canonical SMILES: COC(=O)NC(Cc1ccc(cc1)NC(=N)N)P(=O)(Oc2ccc(cc2)NC(C)=O)Oc3ccc(cc3)NC(C)=O
Standard InChI: InChI=1S/C27H31N6O7P/c1-17(34)30-20-8-12-23(13-9-20)39-41(37,40-24-14-10-21(11-15-24)31-18(2)35)25(33-27(36)38-3)16-19-4-6-22(7-5-19)32-26(28)29/h4-15,25H,16H2,1-3H3,(H,30,34)(H,31,35)(H,33,36)(H4,28,29,32)
Stored Murcko scaffold: O(c1ccccc1)P(Oc2ccccc2)CCc3ccccc3

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.

1949#20420
1953#20424
1959#20430
3113#21531
4583#22923

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 203.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 582.546 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.642; 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 · 3102