Molecule card · MolClass #15491

1688543

1688543: 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: 15491
InChIKey: LAJAPLIVQJTQTG-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(C)c(C)c(c1(C))S(=O)(=O)N2CCN(CC2)c5ncnc4c5(c3CCCCc3s4)
Standard InChI: InChI=1S/C24H30N4O2S2/c1-15-13-16(2)18(4)22(17(15)3)32(29,30)28-11-9-27(10-12-28)23-21-19-7-5-6-8-20(19)31-24(21)26-14-25-23/h13-14H,5-12H2,1-4H3
Stored Murcko scaffold: n1cnc(c2c1sc3c2CCCC3)N4CCN(Sc5ccccc5)CC4

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 470.654 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.849; 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.

Auto-fluorescence Prediction
Dataset #13 · 1688543