Molecule card · MolClass #20838

2390

2390: 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: 20838
InChIKey: NVXNLVNWFQMECM-FYFZKTLJSA-N
Canonical SMILES: CC(NC(=O)C(CO)NC(=O)OCc1ccccc1)C(=O)NC(CCCN=C(N)N)P(=O)(Oc2ccccc2)Oc3ccccc3
Standard InChI: InChI=1S/C31H39N6O8P/c1-22(35-29(40)26(20-38)36-31(41)43-21-23-12-5-2-6-13-23)28(39)37-27(18-11-19-34-30(32)33)46(42,44-24-14-7-3-8-15-24)45-25-16-9-4-10-17-25/h2-10,12-17,22,26-27,38H,11,18-21H2,1H3,(H,35,40)(H,36,41)(H,37,39)(H4,32,33,34)/t22-,26+,27?/m0/s1
Stored Murcko scaffold: O([CH]NC[CH]NC[CH]NCP(Oc1ccccc1)Oc2ccccc2)Cc3ccccc3

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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 21; CDK 2.12 · 2026-08-19
Topological polar surface area: 226.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 654.652 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.541; 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 · 2390