Molecule card · MolClass #19447

958

958: 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: 19447
InChIKey: BKDINPOKIILOQU-ZCTXOJCTSA-N
Canonical SMILES: CC(O)C(NC(=O)C(Cc1ccc(cc1)[N+](=O)[O-])NC(=O)CCCN=C(N)N)C(=O)NC(CO)c2ccccc2
Standard InChI: InChI=1S/C26H35N7O7/c1-16(35)23(25(38)31-21(15-34)18-6-3-2-4-7-18)32-24(37)20(30-22(36)8-5-13-29-26(27)28)14-17-9-11-19(12-10-17)33(39)40/h2-4,6-7,9-12,16,20-21,23,34-35H,5,8,13-15H2,1H3,(H,30,36)(H,31,38)(H,32,37)(H4,27,28,29)/t16?,20-,21+,23-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]CN[CH]CCc2ccccc2

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.

2484#20925
4319#22670
4639#22974

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: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 235.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 557.6 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.009; 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 · 958