Molecule card · MolClass #20482

2011

2011: 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: 20482
InChIKey: QLLMSVODMSYWKA-ACRUOGEOSA-N
Canonical SMILES: Cn4ccnc4(C(=O)C(CCCNC(=N)N)NC(=O)C2CCC1CN(CC(=O)N12)C(=O)CCc3ccccc3)
Standard InChI: InChI=1S/C27H36N8O4/c1-33-15-14-30-25(33)24(38)20(8-5-13-31-27(28)29)32-26(39)21-11-10-19-16-34(17-23(37)35(19)21)22(36)12-9-18-6-3-2-4-7-18/h2-4,6-7,14-15,19-21H,5,8-13,16-17H2,1H3,(H,32,39)(H4,28,29,31)/t19-,20-,21-/m0/s1
Stored Murcko scaffold: n1cc[nH]c1[CH]CN[CH]C2N3[CH]CN([CH]CCc4ccccc4)CC3CC2

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 166.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 536.627 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.516; 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 · 2011