Molecule card · MolClass #14997

1978257

1978257: 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: 14997
InChIKey: MVBBLKRWILCEHG-UHFFFAOYSA-N
Canonical SMILES: Nn4cnn1c4(nnc1SCC(=O)Nc3nnc(SCC(=O)Nc2ccc(cc2)Cl)s3)
Standard InChI: InChI=1S/C15H13ClN10O2S3/c16-8-1-3-9(4-2-8)19-10(27)6-30-15-24-21-12(31-15)20-11(28)5-29-14-23-22-13-25(17)7-18-26(13)14/h1-4,7H,5-6,17H2,(H,19,27)(H,20,21,28)
Stored Murcko scaffold: n1nc(sc1SC[CH]Nc2ccccc2)N[CH]CSc3nnc4[nH]cnn34

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 236.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 496.981 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.096; 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 · 1978257