Molecule card · MolClass #20186

1712

1712: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 20186
InChIKey: XVWWDCXPGPSOQP-UHFFFAOYSA-N
Canonical SMILES: CN3CCc1ccc(cc1C3(C2CCCCC2))C6CC6(c4ccc5cc(ccc5(c4))C(=N)N)
Standard InChI: InChI=1S/C30H35N3/c1-33-14-13-19-7-10-24(17-28(19)29(33)20-5-3-2-4-6-20)27-18-26(27)23-11-8-22-16-25(30(31)32)12-9-21(22)15-23/h7-12,15-17,20,26-27,29H,2-6,13-14,18H2,1H3,(H3,31,32)
Stored Murcko scaffold: c1ccc2cc(ccc2c1)C3CC3c4ccc5c(c4)C(NCC5)C6CCCCC6

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 53.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 437.62 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.488; 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 · 1712