Molecule card · MolClass #19958

1470

1470: 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: 19958
InChIKey: FNTOJBJUDKELHS-JOCHJYFZSA-N
Canonical SMILES: NC(=N)c1cccc(c1)C(=O)NC(c2ccccc2)C(=O)N3CCN(CC3)c4ccncc4
Standard InChI: InChI=1S/C25H26N6O2/c26-23(27)19-7-4-8-20(17-19)24(32)29-22(18-5-2-1-3-6-18)25(33)31-15-13-30(14-16-31)21-9-11-28-12-10-21/h1-12,17,22H,13-16H2,(H3,26,27)(H,29,32)/t22-/m1/s1
Stored Murcko scaffold: n1ccc(cc1)N2CCN([CH]C(N[CH]c3ccccc3)c4ccccc4)CC2

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 442.514 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.605; 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 · 1470