Molecule card · MolClass #16273

3040535

3040535: 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: 16273
InChIKey: OENCHOGAPXKWQE-UHFFFAOYSA-N
Canonical SMILES: CCC(C(=O)Nc1ccc(C)cc1)Sc5nnc(c3cc2occc2n3(C))n5(c4ccccc4(C))
Standard InChI: InChI=1S/C27H27N5O2S/c1-5-24(26(33)28-19-12-10-17(2)11-13-19)35-27-30-29-25(32(27)20-9-7-6-8-18(20)3)22-16-23-21(31(22)4)14-15-34-23/h6-16,24H,5H2,1-4H3,(H,28,33)
Stored Murcko scaffold: n1nc(-c2cc3occc3[nH]2)n(c1SC[CH]Nc4ccccc4)-c5ccccc5

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: 103.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 485.603 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.024; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3040535