Molecule card · MolClass #21528

3110

3110: 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: 21528
InChIKey: HVKKNPBITJCJGO-ADQBLBDGSA-N
Canonical SMILES: COC(CO)C(=O)NC(C(=O)N2C3CC(O)C(O)CC3(CC2(C(=O)NCCC1=CCN(C1)C(=N)N)))C(C(C)C)Cl
Standard InChI: InChI=1S/C26H43ClN6O7/c1-13(2)21(27)22(31-24(38)20(12-34)40-3)25(39)33-16-10-19(36)18(35)9-15(16)8-17(33)23(37)30-6-4-14-5-7-32(11-14)26(28)29/h5,13,15-22,34-36H,4,6-12H2,1-3H3,(H3,28,29)(H,30,37)(H,31,38)/t15-,16+,17+,18+,19+,20-,21+,22-/m1/s1
Stored Murcko scaffold: [N]1C([CH]NCCC2=CCNC2)CC3CCCCC13

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: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 201.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 587.11 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.636; 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 · 3110