Molecule card · MolClass #6800

98931-06-7

98931-06-7: 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: 6800
InChIKey: SSHXAWUVFBJJMN-UHFFFAOYSA-N
Canonical SMILES: CCCn4cc2CC1C(CC(C)CN1(C#N))c3cccc4(c23)
Standard InChI: InChI=1S/C19H23N3/c1-3-7-21-11-14-9-18-16(8-13(2)10-22(18)12-20)15-5-4-6-17(21)19(14)15/h4-6,11,13,16,18H,3,7-10H2,1-2H3
Stored Murcko scaffold: c1cc2[nH]cc3c2c(c1)C4CCCNC4C3

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.

LOPAC 00512#655
LOPAC 00292#754
LOPAC 00301#910
LOPAC 01320#1150
Pergolide mesylate#1611
S(-)-terguride hydrogen maleate#1938
569-26-6#2493
98931-07-8#3197
52517-34-7#5974
52517-34-7#7659
98931-06-7#8355
98931-07-8#8465
569-26-6#9030
11957722#9438
11957631#9444
47812#9680
6437377#9685
11533039#25991
11533045#35969
Cl.CN(C)S(=O)(=O)CC1CC2C(Cc3cn(C)c4cccc2c34)N(C)C1#153732

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 31.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 293.407 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.444; 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.

Toxicity Benchmark
Dataset #5 · 98931-06-7