Molecule card · MolClass #18380

1278201

1278201: 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: 18380
InChIKey: VXUQGMLAONEGJP-UHFFFAOYSA-N
Canonical SMILES: O=C(NC(Nc2ccc3Cc1ccccc1c3(c2))=S)c4ccccc4
Standard InChI: InChI=1S/C21H16N2OS/c24-20(14-6-2-1-3-7-14)23-21(25)22-17-11-10-16-12-15-8-4-5-9-18(15)19(16)13-17/h1-11,13H,12H2,(H2,22,23,24,25)
Stored Murcko scaffold: c1ccc(cc1)[CH]N[CH]Nc2ccc3c(c2)-c4ccccc4C3

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 344.431 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.514; 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 · 1278201