Molecule card · MolClass #17293

1976711

1976711: 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: 17293
InChIKey: HQPGVCZKDDRGTL-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CC(=O)CSC2NC4C(C(=O)N2(Cc1ccco1))SC(N4(c3ccccc3(OC)))=S
Standard InChI: InChI=1S/C23H21N3O6S3/c1-3-31-18(28)11-14(27)13-34-22-24-20-19(21(29)25(22)12-15-7-6-10-32-15)35-23(33)26(20)16-8-4-5-9-17(16)30-2/h4-10H,3,11-13H2,1-2H3
Stored Murcko scaffold: N1=CN([CH]C=2S[CH]N(c3ccccc3)C12)Cc4occc4

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.

4247643#43054
14737026#44101
14737025#46366

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 140.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 531.628 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.543; 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 · 1976711