Molecule card · MolClass #17443

1477605

1477605: 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: 17443
InChIKey: QFGUMVBMVJRYGI-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(o1)c2nn(cc2C4N(Cc3ccccc3)C(=O)CS4)c5ccccc5
Standard InChI: InChI=1S/C24H21N3O2S/c1-17-12-13-21(29-17)23-20(15-27(25-23)19-10-6-3-7-11-19)24-26(22(28)16-30-24)14-18-8-4-2-5-9-18/h2-13,15,24H,14,16H2,1H3
Stored Murcko scaffold: n1c(-c2occc2)c(cn1-c3ccccc3)C4SC[CH]N4Cc5ccccc5

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: 2; 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: 76.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 415.509 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.244; 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 · 1477605