Molecule card · MolClass #16516

3119952

3119952: 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: 16516
InChIKey: MIJQZZCJYUBLEJ-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1c2nnc3c4ccccc4(c(C)nn23))S(=O)(=O)NC5CCCCC5
Standard InChI: InChI=1S/C23H25N5O2S/c1-15-12-13-18(31(29,30)27-17-8-4-3-5-9-17)14-21(15)23-25-24-22-20-11-7-6-10-19(20)16(2)26-28(22)23/h6-7,10-14,17,27H,3-5,8-9H2,1-2H3
Stored Murcko scaffold: n1nc2c3ccccc3cnn2c1-c4cccc(SNC5CCCCC5)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 435.544 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.669; 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 · 3119952