Molecule card · MolClass #14968

1977057

1977057: 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: 14968
InChIKey: GACMNWSSWKLFNS-UHFFFAOYSA-N
Canonical SMILES: COc1cc(cc(c1)OC)Nc3nc(nc2ccccc23)SCC4CC(=O)N5CCCCC5(N4)
Standard InChI: InChI=1S/C25H21N5O3S/c1-32-18-11-16(12-19(14-18)33-2)27-24-20-7-3-4-8-21(20)28-25(29-24)34-15-17-13-23(31)30-10-6-5-9-22(30)26-17/h3-14H,15H2,1-2H3,(H,27,28,29)
Stored Murcko scaffold: n1c(nc(Nc2ccccc2)c3ccccc13)SCC=4N=C5C=CC=CN5[CH]C4

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.

Fc1ccc(Nc2nc(SCC3=CC(=O)N4C=CC=CC4=N3)nc3ccccc23)cc1F#151671

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 471.533 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.282; 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 · 1977057