Molecule card · MolClass #15910

1280711

1280711: 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: 15910
InChIKey: BVZINRKUTNIFEQ-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CSC2Nc5c(C(=O)N2(c1ccccc1(C)))c4CCc3ccccc3c4s5
Standard InChI: InChI=1S/C25H22N2O3S2/c1-3-30-20(28)14-31-25-26-23-21(24(29)27(25)19-11-7-4-8-15(19)2)18-13-12-16-9-5-6-10-17(16)22(18)32-23/h4-11H,3,12-14H2,1-2H3
Stored Murcko scaffold: N1=CN([CH]c2c1sc3-c4ccccc4CCc32)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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 462.587 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.398; 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 · 1280711