Molecule card · MolClass #15246

1385832

1385832: 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: 15246
InChIKey: GVRFUBHTXIIMMQ-UHFFFAOYSA-N
Canonical SMILES: O=C5CC(CSC3Nc1cc(ccc1C(=O)N3(Cc2ccco2))C(=O)NCC4CCCO4)NC6CCCCN56
Standard InChI: InChI=1S/C28H25N5O5S/c34-25-14-19(30-24-7-1-2-10-32(24)25)17-39-28-31-23-13-18(26(35)29-15-20-5-3-11-37-20)8-9-22(23)27(36)33(28)16-21-6-4-12-38-21/h1-2,4,6-10,12-14,20H,3,5,11,15-17H2,(H,29,35)
Stored Murcko scaffold: N=1c2cc(ccc2[CH]N(C1SCC=3N=C4C=CC=CN4[CH]C3)Cc5occc5)[CH]NCC6OCCC6

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 543.596 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.376; 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 · 1385832