Molecule card · MolClass #17461

3040374

3040374: 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: 17461
InChIKey: RFOPVKBHGMXOHD-UHFFFAOYSA-N
Canonical SMILES: Cn5nc(C(=O)N(Cc1ccco1)C2CCCCC2)c4CSc3ccccc3c45
Standard InChI: InChI=1S/C23H25N3O2S/c1-25-22-18-11-5-6-12-20(18)29-15-19(22)21(24-25)23(27)26(14-17-10-7-13-28-17)16-8-3-2-4-9-16/h5-7,10-13,16H,2-4,8-9,14-15H2,1H3
Stored Murcko scaffold: n1[nH]c2-c3ccccc3SCc2c1[CH]N(Cc4occc4)C5CCCCC5

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: 407.53 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.127; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3040374