Molecule card · MolClass #20478

2007

2007: 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: 20478
InChIKey: OFPGXCBWRBIHGW-GKHSXJPSSA-N
Canonical SMILES: CC25(CC(Cc1ccccc1)CC(=O)N5(C(CS2)C(=O)NC(CCCNC(=N)N)C(=O)c4nc3ccccc3s4))
Standard InChI: InChI=1S/C29H34N6O3S2/c1-29-16-19(14-18-8-3-2-4-9-18)15-24(36)35(29)22(17-39-29)26(38)33-21(11-7-13-32-28(30)31)25(37)27-34-20-10-5-6-12-23(20)40-27/h2-6,8-10,12,19,21-22H,7,11,13-17H2,1H3,(H,33,38)(H4,30,31,32)/t19-,21-,22-,29-/m0/s1
Stored Murcko scaffold: n1c(sc2ccccc12)[CH]CN[CH]C3N4[CH]CC(Cc5ccccc5)CC4SC3

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 194.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 578.752 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.602; 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 · 2007