Molecule card · MolClass #18642

126

126: 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: 18642
InChIKey: YLLZSPVECHDDAD-IBGZPJMESA-N
Canonical SMILES: CNC(=O)C(=O)C(CCCCN)NC(=O)CN(C)C(=O)c1ccccc1Sc2ccccc2(C#N)
Standard InChI: InChI=1S/C25H29N5O4S/c1-28-24(33)23(32)19(11-7-8-14-26)29-22(31)16-30(2)25(34)18-10-4-6-13-21(18)35-20-12-5-3-9-17(20)15-27/h3-6,9-10,12-13,19H,7-8,11,14,16,26H2,1-2H3,(H,28,33)(H,29,31)/t19-/m0/s1
Stored Murcko scaffold: S(c1ccccc1)c2ccccc2

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.

Dapsone#1372
77-46-3#2682
1135-14-4#2695
80-07-9#2704
21229-99-2#2795
844-26-8#2937
97-18-7#3017
116505-02-3#3221
96-69-5#4351
130040-14-1#4845
54818-87-0#5294
139-65-1#5434
565-20-8#5630
116-29-0#5691
83504-80-7#6087
97-24-5#6125
80-09-1#6430
4568-36-9#7097
101-59-7#8142
952-97-6#8313

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 170.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 495.596 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.886; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 126