Structure of molecule 21755

Molecule card · MolClass #21755

3349

3349: 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
21755
InChIKey
QPHKHBUNEICWPT-UHFFFAOYSA-N
Canonical SMILES
Cc2ccc(cc2(OCCc1ccc(cc1Cl)Cl))C(=O)NCC3CCN(CC3)c4ccncc4
Standard InChI
InChI=1S/C27H29Cl2N3O2/c1-19-2-3-22(16-26(19)34-15-10-21-4-5-23(28)17-25(21)29)27(33)31-18-20-8-13-32(14-9-20)24-6-11-30-12-7-24/h2-7,11-12,16-17,20H,8-10,13-15,18H2,1H3,(H,31,33)
Stored Murcko scaffold
n1ccc(cc1)N2CCC(CN[CH]c3cccc(OCCc4ccccc4)c3)CC2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
54.46 Ų
CDK 2.12 · 2026-08-19
Molecular weight
498.445 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.307
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 · 3349