Molecule card · MolClass #16810

1974026

1974026: 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: 16810
InChIKey: PWZCSLQAAFKAGG-UHFFFAOYSA-N
Canonical SMILES: Cc3nc(c4c(C)c(C(=O)N1CCC(CC1)Cc2ccccc2)sc4(n3))N5CCN(C)CC5
Standard InChI: InChI=1S/C26H33N5OS/c1-18-22-24(30-15-13-29(3)14-16-30)27-19(2)28-25(22)33-23(18)26(32)31-11-9-21(10-12-31)17-20-7-5-4-6-8-20/h4-8,21H,9-17H2,1-3H3
Stored Murcko scaffold: n1cnc(c2cc(sc12)[CH]N3CCC(Cc4ccccc4)CC3)N5CCNCC5

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 463.64 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.993; 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 · 1974026