Molecule card · MolClass #17791

1985675

1985675: 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: 17791
InChIKey: KMQPCTDDWBEODE-UHFFFAOYSA-N
Canonical SMILES: Cc3ccc(cc3(CNC(=O)CSc1nc2ccccc2(o1)))C5NN(C)C(=O)c4ccccc45
Standard InChI: InChI=1S/C26H22N4O3S/c1-16-11-12-17(24-19-7-3-4-8-20(19)25(32)30(2)29-24)13-18(16)14-27-23(31)15-34-26-28-21-9-5-6-10-22(21)33-26/h3-13H,14-15H2,1-2H3,(H,27,31)
Stored Murcko scaffold: N=1N[CH]c2ccccc2C1c3cccc(c3)CN[CH]CSc4nc5ccccc5o4

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 470.545 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.52; 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 · 1985675