Molecule card · MolClass #19307

800

800: 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: 19307
InChIKey: SDVDEFWBLCBKCC-SQJMNOBHSA-N
Canonical SMILES: O=C1CCCCNC(=O)COc4ccc(cc4(CNC(=O)C3CCCN3(C(=O)C(N1)C2CCCCC2)))Cl
Standard InChI: InChI=1S/C27H37ClN4O5/c28-20-11-12-22-19(15-20)16-30-26(35)21-9-6-14-32(21)27(36)25(18-7-2-1-3-8-18)31-23(33)10-4-5-13-29-24(34)17-37-22/h11-12,15,18,21,25H,1-10,13-14,16-17H2,(H,29,34)(H,30,35)(H,31,33)/t21-,25+/m0/s1
Stored Murcko scaffold: O1c2ccccc2CN[CH]C3N([CH]C(N[CH]CCCCN[CH]C1)C4CCCCC4)CCC3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 533.06 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.537; 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 · 800