Molecule card · MolClass #21769

3364

3364: 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: 21769
InChIKey: HEVISBCEDIZFQI-FAQOJWHQSA-N
Canonical SMILES: NC1CCC(CC1)CNC(=O)C4CCCN4(C(=O)C3Cc2ccccc23)
Standard InChI: InChI=1S/C21H29N3O2/c22-16-9-7-14(8-10-16)13-23-20(25)19-6-3-11-24(19)21(26)18-12-15-4-1-2-5-17(15)18/h1-2,4-5,14,16,18-19H,3,6-13,22H2,(H,23,25)/t14?,16?,18?,19-/m0/s1
Stored Murcko scaffold: c1ccc2c(c1)CC2[CH]N3CCCC3[CH]NCC4CCCCC4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 355.475 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.514; 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 · 3364