Molecule card · MolClass #20763

2314

2314: 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: 20763
InChIKey: KKVROIJUGNLEGV-YFKWQYMLSA-N
Canonical SMILES: CCN(CC)C(=O)c1cccc(c1)c4ccc5CC3C(C(CCCCC(=N)N)C(=O)N3(CCCCCc2ccccc2))c5(c4)
Standard InChI: InChI=1S/C38H48N4O2/c1-3-41(4-2)37(43)31-18-13-17-28(24-31)29-21-22-30-26-34-36(33(30)25-29)32(19-10-11-20-35(39)40)38(44)42(34)23-12-6-9-16-27-14-7-5-8-15-27/h5,7-8,13-15,17-18,21-22,24-25,32,34,36H,3-4,6,9-12,16,19-20,23,26H2,1-2H3,(H3,39,40)/t32-,34+,36+/m1/s1
Stored Murcko scaffold: c1ccc(cc1)-c2ccc3c(c2)C4C[CH]N(CCCCCc5ccccc5)C4C3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 592.815 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.48; 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 · 2314