Molecule card · MolClass #15488

3122255

3122255: 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: 15488
InChIKey: VMAUQKQPOLDHFW-UHFFFAOYSA-N
Canonical SMILES: CCC(C(=O)Nc1cc(ccc1(OC))OC)Sc4nc2ccccc2c3nc(C)nn34
Standard InChI: InChI=1S/C22H23N5O3S/c1-5-19(21(28)24-17-12-14(29-3)10-11-18(17)30-4)31-22-25-16-9-7-6-8-15(16)20-23-13(2)26-27(20)22/h6-12,19H,5H2,1-4H3,(H,24,28)
Stored Murcko scaffold: n1cnn2c(nc3ccccc3c12)SC[CH]Nc4ccccc4

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 437.517 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.277; 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 · 3122255